CID 6479993

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

Structural Information

Molecular Formula
C31H30N4O4S
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=CS5)C6CCC6
InChI
InChI=1S/C31H30N4O4S/c36-27(37)15-10-20-8-12-22(13-9-20)32-30(39)31(16-1-2-17-31)34-29(38)21-11-14-25-24(19-21)33-28(26-7-4-18-40-26)35(25)23-5-3-6-23/h4,7-15,18-19,23H,1-3,5-6,16-17H2,(H,32,39)(H,34,38)(H,36,37)/b15-10+
InChIKey
WMAURNXTIIPNDW-XNTDXEJSSA-N
Compound name
(E)-3-[4-[[1-[(1-cyclobutyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.1988 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.20608 229.1
[M+Na]+ 577.18802 229.0
[M-H]- 553.19152 241.5
[M+NH4]+ 572.23262 230.8
[M+K]+ 593.16196 227.4
[M+H-H2O]+ 537.19606 215.3
[M+HCOO]- 599.19700 240.6
[M+CH3COO]- 613.21265 233.8
[M+Na-2H]- 575.17347 222.0
[M]+ 554.19825 237.6
[M]- 554.19935 237.6
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.