CID 135446962

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

Structural Information

Molecular Formula
C31H31N5O4
SMILES
C1CCC(C1)(C(=O)NC2=CC=C(C=C2)/C=C/C(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=CC=CN5)C6CCC6
InChI
InChI=1S/C31H31N5O4/c37-27(38)15-10-20-8-12-22(13-9-20)33-30(40)31(16-1-2-17-31)35-29(39)21-11-14-26-25(19-21)34-28(24-7-4-18-32-24)36(26)23-5-3-6-23/h4,7-15,18-19,23,32H,1-3,5-6,16-17H2,(H,33,40)(H,35,39)(H,37,38)/b15-10+
InChIKey
PJYIZRQHDUZOSQ-XNTDXEJSSA-N
Compound name
(E)-3-[4-[[1-[[1-cyclobutyl-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

537.2376 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.24488 224.9
[M+Na]+ 560.22682 224.0
[M-H]- 536.23032 235.3
[M+NH4]+ 555.27142 224.5
[M+K]+ 576.20076 221.7
[M+H-H2O]+ 520.23486 209.4
[M+HCOO]- 582.23580 238.1
[M+CH3COO]- 596.25145 228.9
[M+Na-2H]- 558.21227 218.1
[M]+ 537.23705 229.4
[M]- 537.23815 229.4
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.