CID 6480002

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

Structural Information

Molecular Formula
C36H39N5O4
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=N6)C
InChI
InChI=1S/C36H39N5O4/c1-23-8-7-9-24(2)32(23)41-30-17-14-26(22-29(30)39-33(41)28-10-3-6-21-37-28)34(44)40-36(19-4-5-20-36)35(45)38-27-15-11-25(12-16-27)13-18-31(42)43/h3,6,10-18,21-24,32H,4-5,7-9,19-20H2,1-2H3,(H,38,45)(H,40,44)(H,42,43)/b18-13+/t23-,24-/m0/s1
InChIKey
ZYMLATTTYXCBPW-KUTJWLRTSA-N
Compound name
(E)-3-[4-[[1-[[1-[(2S,6S)-2,6-dimethylcyclohexyl]-2-pyridin-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

605.30023 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.30751 241.5
[M+Na]+ 628.28945 241.9
[M-H]- 604.29295 252.3
[M+NH4]+ 623.33405 243.3
[M+K]+ 644.26339 235.4
[M+H-H2O]+ 588.29749 228.9
[M+HCOO]- 650.29843 252.4
[M+CH3COO]- 664.31408 244.6
[M+Na-2H]- 626.27490 234.7
[M]+ 605.29968 237.0
[M]- 605.30078 237.0
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.