CID 6480000

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

Structural Information

Molecular Formula
C37H40N4O4
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=CC=C6)C
InChI
InChI=1S/C37H40N4O4/c1-24-9-8-10-25(2)33(24)41-31-19-16-28(23-30(31)39-34(41)27-11-4-3-5-12-27)35(44)40-37(21-6-7-22-37)36(45)38-29-17-13-26(14-18-29)15-20-32(42)43/h3-5,11-20,23-25,33H,6-10,21-22H2,1-2H3,(H,38,45)(H,40,44)(H,42,43)/b20-15+/t24-,25-/m0/s1
InChIKey
CXJSLPQCFRUPKW-GPEIERKNSA-N
Compound name
(E)-3-[4-[[1-[[1-[(2S,6S)-2,6-dimethylcyclohexyl]-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

604.30493 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.31221 243.3
[M+Na]+ 627.29415 243.3
[M-H]- 603.29765 255.0
[M+NH4]+ 622.33875 246.4
[M+K]+ 643.26809 236.8
[M+H-H2O]+ 587.30219 231.3
[M+HCOO]- 649.30313 255.1
[M+CH3COO]- 663.31878 246.6
[M+Na-2H]- 625.27960 235.7
[M]+ 604.30438 238.5
[M]- 604.30548 238.5
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.