PubChemLite - Chembl1077320 (C33H35N5O4)

Structural Information

Molecular Formula

SMILES

CN1C=CC=C1C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)NC5(CCC5)C(=O)NC6=CC=C(C=C6)/C=C/C(=O)O

InChI

InChI=1S/C33H35N5O4/c1-37-20-5-9-28(37)30-35-26-21-23(13-16-27(26)38(30)25-7-3-2-4-8-25)31(41)36-33(18-6-19-33)32(42)34-24-14-10-22(11-15-24)12-17-29(39)40/h5,9-17,20-21,25H,2-4,6-8,18-19H2,1H3,(H,34,42)(H,36,41)(H,39,40)/b17-12+

InChIKey

AYICDACQBONIRV-SFQUDFHCSA-N

Compound name

(E)-3-[4-[[1-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	566.27618	236.2
[M+Na]+	588.25812	235.2
[M-H]-	564.26162	246.3
[M+NH4]+	583.30272	233.4
[M+K]+	604.23206	232.8
[M+H-H2O]+	548.26616	218.5
[M+HCOO]-	610.26710	247.5
[M+CH3COO]-	624.28275	239.2
[M+Na-2H]-	586.24357	229.5
[M]+	565.26835	240.7
[M]-	565.26945	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.27618

236.2

[M+Na]+

588.25812

235.2

[M-H]-

564.26162

246.3

[M+NH4]+

583.30272

233.4

[M+K]+

604.23206

232.8

[M+H-H2O]+

548.26616

218.5

[M+HCOO]-

610.26710

247.5

[M+CH3COO]-

624.28275

239.2

[M+Na-2H]-

586.24357

229.5

[M]+

565.26835

240.7

[M]-

565.26945

240.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl1077320

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe