PubChemLite - Chembl1077334 (C33H34N4O5)

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=COC=C6

InChI

InChI=1S/C33H34N4O5/c38-29(39)15-10-22-8-12-25(13-9-22)34-32(41)33(17-4-5-18-33)36-31(40)23-11-14-28-27(20-23)35-30(24-16-19-42-21-24)37(28)26-6-2-1-3-7-26/h8-16,19-21,26H,1-7,17-18H2,(H,34,41)(H,36,40)(H,38,39)/b15-10+

InChIKey

OOLQOYHCEMONID-XNTDXEJSSA-N

Compound name

(E)-3-[4-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-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]+	567.26018	227.6
[M+Na]+	589.24212	227.5
[M-H]-	565.24562	240.8
[M+NH4]+	584.28672	232.6
[M+K]+	605.21606	223.8
[M+H-H2O]+	549.25016	218.0
[M+HCOO]-	611.25110	241.3
[M+CH3COO]-	625.26675	232.5
[M+Na-2H]-	587.22757	221.2
[M]+	566.25235	224.1
[M]-	566.25345	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.26018

227.6

[M+Na]+

589.24212

227.5

[M-H]-

565.24562

240.8

[M+NH4]+

584.28672

232.6

[M+K]+

605.21606

223.8

[M+H-H2O]+

549.25016

218.0

[M+HCOO]-

611.25110

241.3

[M+CH3COO]-

625.26675

232.5

[M+Na-2H]-

587.22757

221.2

[M]+

566.25235

224.1

[M]-

566.25345

224.1

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

Chembl1077334

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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