CID 6479994

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

Structural Information

Molecular Formula
C32H31N5O4
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=CC=N5)C6CCC6
InChI
InChI=1S/C32H31N5O4/c38-28(39)16-11-21-9-13-23(14-10-21)34-31(41)32(17-2-3-18-32)36-30(40)22-12-15-27-26(20-22)35-29(25-8-1-4-19-33-25)37(27)24-6-5-7-24/h1,4,8-16,19-20,24H,2-3,5-7,17-18H2,(H,34,41)(H,36,40)(H,38,39)/b16-11+
InChIKey
PPVJJWOPLNSWRS-LFIBNONCSA-N
Compound name
(E)-3-[4-[[1-[(1-cyclobutyl-2-pyridin-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

549.2376 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.24488 230.3
[M+Na]+ 572.22682 230.0
[M-H]- 548.23032 240.7
[M+NH4]+ 567.27142 227.9
[M+K]+ 588.20076 227.5
[M+H-H2O]+ 532.23486 212.5
[M+HCOO]- 594.23580 243.4
[M+CH3COO]- 608.25145 234.0
[M+Na-2H]- 570.21227 225.7
[M]+ 549.23705 235.4
[M]- 549.23815 235.4
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.