CID 6479977

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

Structural Information

Molecular Formula
C32H32N4O4S
SMILES
C1CCC(C1)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/C32H32N4O4S/c37-28(38)16-11-21-9-13-23(14-10-21)33-31(40)32(17-3-4-18-32)35-30(39)22-12-15-26-25(20-22)34-29(27-8-5-19-41-27)36(26)24-6-1-2-7-24/h5,8-16,19-20,24H,1-4,6-7,17-18H2,(H,33,40)(H,35,39)(H,37,38)/b16-11+
InChIKey
VMASUEZKDXRNIP-LFIBNONCSA-N
Compound name
(E)-3-[4-[[1-[(1-cyclopentyl-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

568.2144 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.22168 229.8
[M+Na]+ 591.20362 232.2
[M-H]- 567.20712 244.2
[M+NH4]+ 586.24822 239.6
[M+K]+ 607.17756 227.9
[M+H-H2O]+ 551.21166 223.6
[M+HCOO]- 613.21260 243.3
[M+CH3COO]- 627.22825 236.0
[M+Na-2H]- 589.18907 221.7
[M]+ 568.21385 230.3
[M]- 568.21495 230.3
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.