PubChemLite - Chembl117638 (C30H35N3O5S)

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)C(C2CC2)C3=CC(=CC=C3)NS(=O)(=O)C4=CN(C=N4)C)O)CCC5=CC=CC=C5

InChI

InChI=1S/C30H35N3O5S/c1-3-15-30(16-14-21-8-5-4-6-9-21)18-25(34)28(29(35)38-30)27(22-12-13-22)23-10-7-11-24(17-23)32-39(36,37)26-19-33(2)20-31-26/h4-11,17,19-20,22,27,32,34H,3,12-16,18H2,1-2H3

InChIKey

WMHCXVBLTNOAJN-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide

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]+	550.23702	223.4
[M+Na]+	572.21896	228.8
[M-H]-	548.22246	235.1
[M+NH4]+	567.26356	222.5
[M+K]+	588.19290	224.1
[M+H-H2O]+	532.22700	214.9
[M+HCOO]-	594.22794	233.8
[M+CH3COO]-	608.24359	247.6
[M+Na-2H]-	570.20441	222.2
[M]+	549.22919	229.3
[M]-	549.23029	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.23702

223.4

[M+Na]+

572.21896

228.8

[M-H]-

548.22246

235.1

[M+NH4]+

567.26356

222.5

[M+K]+

588.19290

224.1

[M+H-H2O]+

532.22700

214.9

[M+HCOO]-

594.22794

233.8

[M+CH3COO]-

608.24359

247.6

[M+Na-2H]-

570.20441

222.2

[M]+

549.22919

229.3

[M]-

549.23029

229.3

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

Chembl117638

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe