CID 135446960

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

Structural Information

Molecular Formula
C32H33N5O4
SMILES
C1CCC(C1)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/C32H33N5O4/c38-28(39)16-11-21-9-13-23(14-10-21)34-31(41)32(17-3-4-18-32)36-30(40)22-12-15-27-26(20-22)35-29(25-8-5-19-33-25)37(27)24-6-1-2-7-24/h5,8-16,19-20,24,33H,1-4,6-7,17-18H2,(H,34,41)(H,36,40)(H,38,39)/b16-11+
InChIKey
LJZKSLTXYLROJI-LFIBNONCSA-N
Compound name
(E)-3-[4-[[1-[[1-cyclopentyl-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

551.25323 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.26051 220.9
[M+Na]+ 574.24245 221.3
[M-H]- 550.24595 233.0
[M+NH4]+ 569.28705 228.1
[M+K]+ 590.21639 216.3
[M+H-H2O]+ 534.25049 212.0
[M+HCOO]- 596.25143 235.7
[M+CH3COO]- 610.26708 226.1
[M+Na-2H]- 572.22790 213.0
[M]+ 551.25268 216.8
[M]- 551.25378 216.8
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.