CID 6479978

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

Structural Information

Molecular Formula
C33H33N5O4
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=CC=N6
InChI
InChI=1S/C33H33N5O4/c39-29(40)17-12-22-10-14-24(15-11-22)35-32(42)33(18-4-5-19-33)37-31(41)23-13-16-28-27(21-23)36-30(26-9-3-6-20-34-26)38(28)25-7-1-2-8-25/h3,6,9-17,20-21,25H,1-2,4-5,7-8,18-19H2,(H,35,42)(H,37,41)(H,39,40)/b17-12+
InChIKey
YVKCNNZLYNKCGH-SFQUDFHCSA-N
Compound name
(E)-3-[4-[[1-[(1-cyclopentyl-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

563.25323 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.26051 226.2
[M+Na]+ 586.24245 227.0
[M-H]- 562.24595 238.3
[M+NH4]+ 581.28705 231.4
[M+K]+ 602.21639 221.3
[M+H-H2O]+ 546.25049 215.2
[M+HCOO]- 608.25143 240.9
[M+CH3COO]- 622.26708 231.1
[M+Na-2H]- 584.22790 220.4
[M]+ 563.25268 222.6
[M]- 563.25378 222.6
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.