PubChemLite - N-[3-[cyclopropyl[6-[1-ethyl-3-(2-methoxyethoxy)propyl]-4-hydroxy-2-oxo-2h-pyran-3-yl)methyl]phenyl]-1-methyl-1h-imidazole-4-sulfonamide (C27H35N3O7S)

Structural Information

Molecular Formula

SMILES

CCC(CCOCCOC)C1=CC(=C(C(=O)O1)C(C2CC2)C3=CC(=CC=C3)NS(=O)(=O)C4=CN(C=N4)C)O

InChI

InChI=1S/C27H35N3O7S/c1-4-18(10-11-36-13-12-35-3)23-15-22(31)26(27(32)37-23)25(19-8-9-19)20-6-5-7-21(14-20)29-38(33,34)24-16-30(2)17-28-24/h5-7,14-19,25,29,31H,4,8-13H2,1-3H3

InChIKey

SMABGRXWDGFPEH-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-[4-hydroxy-6-[1-(2-methoxyethoxy)pentan-3-yl]-2-oxopyran-3-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]+	546.22682	223.2
[M+Na]+	568.20876	228.6
[M-H]-	544.21226	232.8
[M+NH4]+	563.25336	220.9
[M+K]+	584.18270	224.1
[M+H-H2O]+	528.21680	214.5
[M+HCOO]-	590.21774	235.3
[M+CH3COO]-	604.23339	247.8
[M+Na-2H]-	566.19421	220.9
[M]+	545.21899	234.8
[M]-	545.22009	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.22682

223.2

[M+Na]+

568.20876

228.6

[M-H]-

544.21226

232.8

[M+NH4]+

563.25336

220.9

[M+K]+

584.18270

224.1

[M+H-H2O]+

528.21680

214.5

[M+HCOO]-

590.21774

235.3

[M+CH3COO]-

604.23339

247.8

[M+Na-2H]-

566.19421

220.9

[M]+

545.21899

234.8

[M]-

545.22009

234.8

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

N-[3-[cyclopropyl[6-[1-ethyl-3-(2-methoxyethoxy)propyl]-4-hydroxy-2-oxo-2h-pyran-3-yl)methyl]phenyl]-1-methyl-1h-imidazole-4-sulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe