CID 6480001

(2e)-3-[4-({[1-({[1-[(2s,6s)-2,6-dimethylcyclohexyl]-2-(2-thienyl)-1h-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)phenyl]acrylic acid

Structural Information

Molecular Formula
C35H38N4O4S
SMILES
C[C@H]1CCC[C@@H](C1N2C3=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)C
InChI
InChI=1S/C35H38N4O4S/c1-22-7-5-8-23(2)31(22)39-28-16-13-25(21-27(28)37-32(39)29-9-6-20-44-29)33(42)38-35(18-3-4-19-35)34(43)36-26-14-10-24(11-15-26)12-17-30(40)41/h6,9-17,20-23,31H,3-5,7-8,18-19H2,1-2H3,(H,36,43)(H,38,42)(H,40,41)/b17-12+/t22-,23-/m0/s1
InChIKey
UBQIHPDDXMTIBC-HEIXFDNSSA-N
Compound name
(E)-3-[4-[[1-[[1-[(2S,6S)-2,6-dimethylcyclohexyl]-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

610.26135 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.26863 242.0
[M+Na]+ 633.25057 243.6
[M-H]- 609.25407 254.9
[M+NH4]+ 628.29517 248.3
[M+K]+ 649.22451 238.0
[M+H-H2O]+ 593.25861 234.3
[M+HCOO]- 655.25955 251.8
[M+CH3COO]- 669.27520 246.5
[M+Na-2H]- 631.23602 233.1
[M]+ 610.26080 241.4
[M]- 610.26190 241.4
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.