CID 6480017

(2e)-3-[4-({[1-({[2-(1,3-benzodioxol-4-yl)-1-cyclohexyl-1h-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)phenyl]acrylic acid

Structural Information

Molecular Formula
C36H36N4O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=C7C(=CC=C6)OCO7
InChI
InChI=1S/C36H36N4O6/c41-31(42)18-13-23-11-15-25(16-12-23)37-35(44)36(19-4-5-20-36)39-34(43)24-14-17-29-28(21-24)38-33(40(29)26-7-2-1-3-8-26)27-9-6-10-30-32(27)46-22-45-30/h6,9-18,21,26H,1-5,7-8,19-20,22H2,(H,37,44)(H,39,43)(H,41,42)/b18-13+
InChIKey
QDXAQMGJJABQKC-QGOAFFKASA-N
Compound name
(E)-3-[4-[[1-[[2-(1,3-benzodioxol-4-yl)-1-cyclohexylbenzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.2635 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.27078 235.4
[M+Na]+ 643.25272 234.9
[M-H]- 619.25622 249.5
[M+NH4]+ 638.29732 237.6
[M+K]+ 659.22666 232.6
[M+H-H2O]+ 603.26076 226.2
[M+HCOO]- 665.26170 245.2
[M+CH3COO]- 679.27735 239.3
[M+Na-2H]- 641.23817 228.8
[M]+ 620.26295 232.6
[M]- 620.26405 232.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.