PubChemLite - Chembl376875 (C31H30N6O3S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C6=CSC(=N6)N)N=C2C7=COC=C7

InChI

InChI=1S/C31H30N6O3S/c32-31-36-27(17-41-31)25(13-20-15-33-24-8-7-22(38)14-23(20)24)35-30(39)18-6-9-28-26(12-18)34-29(19-10-11-40-16-19)37(28)21-4-2-1-3-5-21/h6-12,14-17,21,25,33,38H,1-5,13H2,(H2,32,36)(H,35,39)/t25-/m0/s1

InChIKey

NKNLRKSBMPYWGE-VWLOTQADSA-N

Compound name

N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide

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]+	567.21728	216.9
[M+Na]+	589.19922	224.0
[M-H]-	565.20272	231.4
[M+NH4]+	584.24382	222.4
[M+K]+	605.17316	219.4
[M+H-H2O]+	549.20726	211.5
[M+HCOO]-	611.20820	229.9
[M+CH3COO]-	625.22385	224.5
[M+Na-2H]-	587.18467	211.2
[M]+	566.20945	221.2
[M]-	566.21055	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.21728

216.9

[M+Na]+

589.19922

224.0

[M-H]-

565.20272

231.4

[M+NH4]+

584.24382

222.4

[M+K]+

605.17316

219.4

[M+H-H2O]+

549.20726

211.5

[M+HCOO]-

611.20820

229.9

[M+CH3COO]-

625.22385

224.5

[M+Na-2H]-

587.18467

211.2

[M]+

566.20945

221.2

[M]-

566.21055

221.2

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

Chembl376875

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe