CID 6479995

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

Structural Information

Molecular Formula
C31H30N4O5
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=COC=C5)C6CCC6
InChI
InChI=1S/C31H30N4O5/c36-27(37)13-8-20-6-10-23(11-7-20)32-30(39)31(15-1-2-16-31)34-29(38)21-9-12-26-25(18-21)33-28(22-14-17-40-19-22)35(26)24-4-3-5-24/h6-14,17-19,24H,1-5,15-16H2,(H,32,39)(H,34,38)(H,36,37)/b13-8+
InChIKey
CBNARVBZSDEMCJ-MDWZMJQESA-N
Compound name
(E)-3-[4-[[1-[[1-cyclobutyl-2-(furan-3-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

538.2216 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.22888 223.1
[M+Na]+ 561.21082 222.6
[M-H]- 537.21432 236.4
[M+NH4]+ 556.25542 223.3
[M+K]+ 577.18476 222.6
[M+H-H2O]+ 521.21886 208.8
[M+HCOO]- 583.21980 238.1
[M+CH3COO]- 597.23545 228.4
[M+Na-2H]- 559.19627 217.0
[M]+ 538.22105 230.6
[M]- 538.22215 230.6
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.