PubChemLite - Chembl376487 (C31H29N5O3S)

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=C2C7=COC=C7

InChI

InChI=1S/C31H29N5O3S/c37-23-7-8-25-24(14-23)21(15-32-25)13-26(28-17-40-18-33-28)35-31(38)19-6-9-29-27(12-19)34-30(20-10-11-39-16-20)36(29)22-4-2-1-3-5-22/h6-12,14-18,22,26,32,37H,1-5,13H2,(H,35,38)/t26-/m0/s1

InChIKey

ZUDPNSAXFSEWCD-SANMLTNESA-N

Compound name

1-cyclohexyl-2-(furan-3-yl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]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]+	552.20638	216.3
[M+Na]+	574.18832	223.7
[M-H]-	550.19182	230.8
[M+NH4]+	569.23292	222.6
[M+K]+	590.16226	219.1
[M+H-H2O]+	534.19636	210.6
[M+HCOO]-	596.19730	228.8
[M+CH3COO]-	610.21295	224.2
[M+Na-2H]-	572.17377	210.0
[M]+	551.19855	221.3
[M]-	551.19965	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.20638

216.3

[M+Na]+

574.18832

223.7

[M-H]-

550.19182

230.8

[M+NH4]+

569.23292

222.6

[M+K]+

590.16226

219.1

[M+H-H2O]+

534.19636

210.6

[M+HCOO]-

596.19730

228.8

[M+CH3COO]-

610.21295

224.2

[M+Na-2H]-

572.17377

210.0

[M]+

551.19855

221.3

[M]-

551.19965

221.3

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

Chembl376487

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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