PubChemLite - Chembl601480 (C31H32N4O5)

Structural Information

Molecular Formula

SMILES

CC[C@H](C(=O)NC1=CC=C(C=C1)/C=C/C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5

InChI

InChI=1S/C31H32N4O5/c1-2-25(31(39)32-23-12-8-20(9-13-23)10-15-28(36)37)34-30(38)21-11-14-27-26(18-21)33-29(22-16-17-40-19-22)35(27)24-6-4-3-5-7-24/h8-19,24-25H,2-7H2,1H3,(H,32,39)(H,34,38)(H,36,37)/b15-10+/t25-/m1/s1

InChIKey

DQWGMRXSRPFHGM-ZFBAEGHFSA-N

Compound name

(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]butanoyl]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]+	541.24452	227.4
[M+Na]+	563.22646	227.8
[M-H]-	539.22996	237.5
[M+NH4]+	558.27106	230.1
[M+K]+	579.20040	224.0
[M+H-H2O]+	523.23450	216.9
[M+HCOO]-	585.23544	241.4
[M+CH3COO]-	599.25109	250.4
[M+Na-2H]-	561.21191	222.1
[M]+	540.23669	226.3
[M]-	540.23779	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.24452

227.4

[M+Na]+

563.22646

227.8

[M-H]-

539.22996

237.5

[M+NH4]+

558.27106

230.1

[M+K]+

579.20040

224.0

[M+H-H2O]+

523.23450

216.9

[M+HCOO]-

585.23544

241.4

[M+CH3COO]-

599.25109

250.4

[M+Na-2H]-

561.21191

222.1

[M]+

540.23669

226.3

[M]-

540.23779

226.3

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

Chembl601480

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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