CAS Registry Number: 74815-17-1

Name:

2-​Propenoic acid, 3-​(3-​formylphenyl)​-​, (2E)​-
2-​Propenoic acid, 3-​(3-​formylphenyl)​-​, (E)​-; trans-​3-​Formylcinnamic acid 

Chemical Formula: C10H8O3
Exact Mass: 176.05
Molecular Weight: 176.17
m/z: 176.05 (100.0%), 177.05 (11.0%), 178.05 (1.2%)

InChI: InChI=1S/C77H108N20O14S/c1-43(2)36-58(68(102)91-57(30-35-112-4)76(110)111-3)92-69(103)60(38-45-41-86-52-21-9-6-17-48(45)52)94-71(105)61(39-46-42-87-53-22-10-7-18-49(46)53)95-70(104)59(37-44-40-85-51-20-8-5-16-47(44)51)93-67(101)54(26-28-64(80)98)88-66(100)55(27-29-65(81)99)89-72(106)63-25-15-34-97(63)75(109)56(23-11-12-31-78)90-73(107)62-24-14-33-96(62)74(108)50(79)19-13-32-84-77(82)83/h5-10,16-18,20-22,40-43,50,54-63,85-87H,11-15,19,23-39,78-79H2,1-4H3,(H2,80,98)(H2,81,99)(H,88,100)(H,89,106)(H,90,107)(H,91,102)(H,92,103)(H,93,101)(H,94,105)(H,95,104)(H4,82,83,84)/t50-,54-,55-,56-,57+,58-,59+,60+,61-,62-,63-/m0/s1
InChIKey: JJGQUYMENSDBST-XEVRUIOJSA-N
Canonical SMILES : CC(C)CC(C(=O)NC(CCSC)C(=O)OC)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C7CCCN7C(=O)C(CCCCN)NC(=O)C8CCCN8C(=O)C(CCCN=C(N)N)N
Isomeric SMILES: CC(C)C[C@@H](C(=O)N[C@H](CCSC)C(=O)OC)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CCCCN)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CCCN=C(N)N)N

Specification

98%

PCT Int. Appl. (2009), WO 2009053808 A2 20090430. 

PCT Int. Appl. (2006), WO 2006131482 A1 20061214.