CID 6480009

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

Structural Information

Molecular Formula
C34H36N4O4S
SMILES
C[C@@H]1CCCC[C@H]1N2C3=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/C34H36N4O4S/c1-22-7-2-3-8-27(22)38-28-16-13-24(21-26(28)36-31(38)29-9-6-20-43-29)32(41)37-34(18-4-5-19-34)33(42)35-25-14-10-23(11-15-25)12-17-30(39)40/h6,9-17,20-22,27H,2-5,7-8,18-19H2,1H3,(H,35,42)(H,37,41)(H,39,40)/b17-12+/t22-,27-/m1/s1
InChIKey
ZUKVVRUHEWWIRG-LIDCAAFSSA-N
Compound name
(E)-3-[4-[[1-[[1-[(1R,2R)-2-methylcyclohexyl]-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

596.2457 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.25298 237.5
[M+Na]+ 619.23492 238.8
[M-H]- 595.23842 250.2
[M+NH4]+ 614.27952 244.0
[M+K]+ 635.20886 233.3
[M+H-H2O]+ 579.24296 229.5
[M+HCOO]- 641.24390 247.6
[M+CH3COO]- 655.25955 242.1
[M+Na-2H]- 617.22037 229.6
[M]+ 596.24515 236.1
[M]- 596.24625 236.1
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.