CID 135446959

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

Structural Information

Molecular Formula
C33H35N5O4
SMILES
C1CCC(CC1)N2C3=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
InChI
InChI=1S/C33H35N5O4/c39-29(40)17-12-22-10-14-24(15-11-22)35-32(42)33(18-4-5-19-33)37-31(41)23-13-16-28-27(21-23)36-30(26-9-6-20-34-26)38(28)25-7-2-1-3-8-25/h6,9-17,20-21,25,34H,1-5,7-8,18-19H2,(H,35,42)(H,37,41)(H,39,40)/b17-12+
InChIKey
QELCWPCSOJYMJR-SFQUDFHCSA-N
Compound name
(E)-3-[4-[[1-[[1-cyclohexyl-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

565.2689 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.27618 225.7
[M+Na]+ 588.25812 225.1
[M-H]- 564.26162 236.1
[M+NH4]+ 583.30272 230.1
[M+K]+ 604.23206 219.1
[M+H-H2O]+ 548.26616 215.1
[M+HCOO]- 610.26710 237.6
[M+CH3COO]- 624.28275 229.5
[M+Na-2H]- 586.24357 218.9
[M]+ 565.26835 219.2
[M]- 565.26945 219.2
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.