CID 6480006

(e)-3-[4-[[1-[[1-[(1r,2r)-2-methylcyclohexyl]-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

Structural Information

Molecular Formula
C35H39N5O4
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=CN6C
InChI
InChI=1S/C35H39N5O4/c1-23-8-3-4-9-28(23)40-29-17-14-25(22-27(29)37-32(40)30-10-7-21-39(30)2)33(43)38-35(19-5-6-20-35)34(44)36-26-15-11-24(12-16-26)13-18-31(41)42/h7,10-18,21-23,28H,3-6,8-9,19-20H2,1-2H3,(H,36,44)(H,38,43)(H,41,42)/b18-13+/t23-,28-/m1/s1
InChIKey
ZICOEFUJXCZXME-UFKKIKBGSA-N
Compound name
(E)-3-[4-[[1-[[1-[(1R,2R)-2-methylcyclohexyl]-2-(1-methylpyrrol-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

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.30751 236.8
[M+Na]+ 616.28945 237.3
[M-H]- 592.29295 248.7
[M+NH4]+ 611.33405 241.2
[M+K]+ 632.26339 231.6
[M+H-H2O]+ 576.29749 226.1
[M+HCOO]- 638.29843 249.2
[M+CH3COO]- 652.31408 240.8
[M+Na-2H]- 614.27490 227.8
[M]+ 593.29968 233.2
[M]- 593.30078 233.2
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.