CID 6479974

(e)-3-[4-[[1-[[1-cyclopentyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

Structural Information

Molecular Formula
C33H35N5O4
SMILES
CN1C=CC=C1C2=NC3=C(N2C4CCCC4)C=CC(=C3)C(=O)NC5(CCCC5)C(=O)NC6=CC=C(C=C6)/C=C/C(=O)O
InChI
InChI=1S/C33H35N5O4/c1-37-20-6-9-28(37)30-35-26-21-23(13-16-27(26)38(30)25-7-2-3-8-25)31(41)36-33(18-4-5-19-33)32(42)34-24-14-10-22(11-15-24)12-17-29(39)40/h6,9-17,20-21,25H,2-5,7-8,18-19H2,1H3,(H,34,42)(H,36,41)(H,39,40)/b17-12+
InChIKey
RLOBIAWKVAMOEI-SFQUDFHCSA-N
Compound name
(E)-3-[4-[[1-[[1-cyclopentyl-2-(1-methylpyrrol-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

565.2689 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.27618 226.8
[M+Na]+ 588.25812 227.9
[M-H]- 564.26162 240.2
[M+NH4]+ 583.30272 234.3
[M+K]+ 604.23206 223.3
[M+H-H2O]+ 548.26616 217.8
[M+HCOO]- 610.26710 242.6
[M+CH3COO]- 624.28275 232.4
[M+Na-2H]- 586.24357 217.9
[M]+ 565.26835 225.0
[M]- 565.26945 225.0
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.