CID 6480016

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

Structural Information

Molecular Formula
C33H34N4O4S
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=CC=CS6
InChI
InChI=1S/C33H34N4O4S/c38-29(39)17-12-22-10-14-24(15-11-22)34-32(41)33(18-4-5-19-33)36-31(40)23-13-16-27-26(21-23)35-30(28-9-6-20-42-28)37(27)25-7-2-1-3-8-25/h6,9-17,20-21,25H,1-5,7-8,18-19H2,(H,34,41)(H,36,40)(H,38,39)/b17-12+
InChIKey
IWQBALLMJRUHPG-SFQUDFHCSA-N
Compound name
(E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.2301 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.23738 232.8
[M+Na]+ 605.21932 233.8
[M-H]- 581.22282 245.3
[M+NH4]+ 600.26392 239.7
[M+K]+ 621.19326 228.4
[M+H-H2O]+ 565.22736 224.7
[M+HCOO]- 627.22830 243.3
[M+CH3COO]- 641.24395 237.5
[M+Na-2H]- 603.20477 225.9
[M]+ 582.22955 230.7
[M]- 582.23065 230.7
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.