CID 135446963

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

Structural Information

Molecular Formula
C35H39N5O4
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=CN6)C
InChI
InChI=1S/C35H39N5O4/c1-22-7-5-8-23(2)31(22)40-29-16-13-25(21-28(29)38-32(40)27-9-6-20-36-27)33(43)39-35(18-3-4-19-35)34(44)37-26-14-10-24(11-15-26)12-17-30(41)42/h6,9-17,20-23,31,36H,3-5,7-8,18-19H2,1-2H3,(H,37,44)(H,39,43)(H,41,42)/b17-12+/t22-,23-/m0/s1
InChIKey
LGPAKRBQHQJYNQ-HEIXFDNSSA-N
Compound name
(E)-3-[4-[[1-[[1-[(2S,6S)-2,6-dimethylcyclohexyl]-2-(1H-pyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.30023 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.30751 235.9
[M+Na]+ 616.28945 236.0
[M-H]- 592.29295 246.6
[M+NH4]+ 611.33405 239.7
[M+K]+ 632.26339 229.7
[M+H-H2O]+ 576.29749 225.7
[M+HCOO]- 638.29843 247.0
[M+CH3COO]- 652.31408 239.4
[M+Na-2H]- 614.27490 226.8
[M]+ 593.29968 230.8
[M]- 593.30078 230.8
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.