PubChemLite - Chembl1077335 (C34H35N5O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)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/C34H35N5O4/c40-30(41)18-13-23-11-15-25(16-12-23)36-33(43)34(19-5-6-20-34)38-32(42)24-14-17-29-28(22-24)37-31(27-10-4-7-21-35-27)39(29)26-8-2-1-3-9-26/h4,7,10-18,21-22,26H,1-3,5-6,8-9,19-20H2,(H,36,43)(H,38,42)(H,40,41)/b18-13+

InChIKey

KLAOJPFJEJJZAC-QGOAFFKASA-N

Compound name

(E)-3-[4-[[1-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]cyclopentanecarbonyl]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]+	578.27618	231.3
[M+Na]+	600.25812	230.8
[M-H]-	576.26162	241.6
[M+NH4]+	595.30272	233.6
[M+K]+	616.23206	224.5
[M+H-H2O]+	560.26616	218.3
[M+HCOO]-	622.26710	242.9
[M+CH3COO]-	636.28275	234.6
[M+Na-2H]-	598.24357	226.8
[M]+	577.26835	225.2
[M]-	577.26945	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.27618

231.3

[M+Na]+

600.25812

230.8

[M-H]-

576.26162

241.6

[M+NH4]+

595.30272

233.6

[M+K]+

616.23206

224.5

[M+H-H2O]+

560.26616

218.3

[M+HCOO]-

622.26710

242.9

[M+CH3COO]-

636.28275

234.6

[M+Na-2H]-

598.24357

226.8

[M]+

577.26835

225.2

[M]-

577.26945

225.2

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

Chembl1077335

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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