CID 6480008

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

Structural Information

Molecular Formula
C36H38N4O4
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=CC=C6
InChI
InChI=1S/C36H38N4O4/c1-24-9-5-6-12-30(24)40-31-19-16-27(23-29(31)38-33(40)26-10-3-2-4-11-26)34(43)39-36(21-7-8-22-36)35(44)37-28-17-13-25(14-18-28)15-20-32(41)42/h2-4,10-11,13-20,23-24,30H,5-9,12,21-22H2,1H3,(H,37,44)(H,39,43)(H,41,42)/b20-15+/t24-,30-/m1/s1
InChIKey
AMTUBJGTKAXPSG-ISDSVPPZSA-N
Compound name
(E)-3-[4-[[1-[[1-[(1R,2R)-2-methylcyclohexyl]-2-phenylbenzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.2893 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.29658 238.4
[M+Na]+ 613.27852 238.0
[M-H]- 589.28202 249.9
[M+NH4]+ 608.32312 241.7
[M+K]+ 629.25246 231.5
[M+H-H2O]+ 573.28656 226.2
[M+HCOO]- 635.28750 250.5
[M+CH3COO]- 649.30315 241.8
[M+Na-2H]- 611.26397 231.9
[M]+ 590.28875 232.8
[M]- 590.28985 232.8
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.