CID 57937197

D 131

Structural Information

Molecular Formula
C35H28N2O2
SMILES
C1CC2C(C1)N(C3=C2C=C(C=C3)/C=C(\C#N)/C(=O)O)C4=CC=C(C=C4)C=C(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C35H28N2O2/c36-23-28(35(38)39)20-25-16-19-34-32(22-25)30-12-7-13-33(30)37(34)29-17-14-24(15-18-29)21-31(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-11,14-22,30,33H,7,12-13H2,(H,38,39)/b28-20+
InChIKey
GOTRYMLNXIJMCB-VFCFBJKWSA-N
Compound name
(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

119
Patents

508.2151 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.22238 237.7
[M+Na]+ 531.20432 244.3
[M-H]- 507.20782 244.7
[M+NH4]+ 526.24892 244.3
[M+K]+ 547.17826 229.0
[M+H-H2O]+ 491.21236 220.7
[M+HCOO]- 553.21330 246.8
[M+CH3COO]- 567.22895 241.0
[M+Na-2H]- 529.18977 229.2
[M]+ 508.21455 228.1
[M]- 508.21565 228.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe