PubChemLite - Chembl116798 (C26H37N3O5S)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=CN(C=N2)C)C3=C(CC(OC3=O)(CC(C)C)CC(C)C)O

InChI

InChI=1S/C26H37N3O5S/c1-7-21(24-22(30)14-26(12-17(2)3,13-18(4)5)34-25(24)31)19-9-8-10-20(11-19)28-35(32,33)23-15-29(6)16-27-23/h8-11,15-18,21,28,30H,7,12-14H2,1-6H3

InChIKey

KTNLOHRAKZKWJY-UHFFFAOYSA-N

Compound name

N-[3-[1-[4-hydroxy-2,2-bis(2-methylpropyl)-6-oxo-3H-pyran-5-yl]propyl]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]+	504.25268	219.7
[M+Na]+	526.23462	223.6
[M-H]-	502.23812	225.9
[M+NH4]+	521.27922	225.6
[M+K]+	542.20856	220.8
[M+H-H2O]+	486.24266	211.9
[M+HCOO]-	548.24360	227.4
[M+CH3COO]-	562.25925	242.8
[M+Na-2H]-	524.22007	215.8
[M]+	503.24485	225.0
[M]-	503.24595	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.25268

219.7

[M+Na]+

526.23462

223.6

[M-H]-

502.23812

225.9

[M+NH4]+

521.27922

225.6

[M+K]+

542.20856

220.8

[M+H-H2O]+

486.24266

211.9

[M+HCOO]-

548.24360

227.4

[M+CH3COO]-

562.25925

242.8

[M+Na-2H]-

524.22007

215.8

[M]+

503.24485

225.0

[M]-

503.24595

225.0

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

Chembl116798

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe