PubChemLite - Chembl332043 (C28H37N3O5S)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=CN(C=N2)C)C3=C(CC(OC3=O)(CCC4CC4)CCC5CC5)O

InChI

InChI=1S/C28H37N3O5S/c1-3-23(21-5-4-6-22(15-21)30-37(34,35)25-17-31(2)18-29-25)26-24(32)16-28(36-27(26)33,13-11-19-7-8-19)14-12-20-9-10-20/h4-6,15,17-20,23,30,32H,3,7-14,16H2,1-2H3

InChIKey

JZESSUWNVVXDIK-UHFFFAOYSA-N

Compound name

N-[3-[1-[2,2-bis(2-cyclopropylethyl)-4-hydroxy-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]+	528.25268	214.4
[M+Na]+	550.23462	218.0
[M-H]-	526.23812	224.2
[M+NH4]+	545.27922	210.0
[M+K]+	566.20856	214.9
[M+H-H2O]+	510.24266	209.0
[M+HCOO]-	572.24360	222.4
[M+CH3COO]-	586.25925	245.7
[M+Na-2H]-	548.22007	211.1
[M]+	527.24485	221.9
[M]-	527.24595	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.25268

214.4

[M+Na]+

550.23462

218.0

[M-H]-

526.23812

224.2

[M+NH4]+

545.27922

210.0

[M+K]+

566.20856

214.9

[M+H-H2O]+

510.24266

209.0

[M+HCOO]-

572.24360

222.4

[M+CH3COO]-

586.25925

245.7

[M+Na-2H]-

548.22007

211.1

[M]+

527.24485

221.9

[M]-

527.24595

221.9

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

Chembl332043

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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