PubChemLite - 1h-imidazole-4-sulfonamide, n-[3-(1-(4-hydroxy-2-oxo-5,5-dipropyl-2,5-dihydro-furan-3-yl)-2,2-dimethyl-propyl)-phenyl)-1-methyl- (C25H35N3O5S)

Structural Information

Molecular Formula

SMILES

CCCC1(C(=C(C(=O)O1)C(C2=CC(=CC=C2)NS(=O)(=O)C3=CN(C=N3)C)C(C)(C)C)O)CCC

InChI

InChI=1S/C25H35N3O5S/c1-7-12-25(13-8-2)22(29)20(23(30)33-25)21(24(3,4)5)17-10-9-11-18(14-17)27-34(31,32)19-15-28(6)16-26-19/h9-11,14-16,21,27,29H,7-8,12-13H2,1-6H3

InChIKey

FOADJRXEZLPAAZ-UHFFFAOYSA-N

Compound name

N-[3-[1-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)-2,2-dimethylpropyl]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]+	490.23702	217.3
[M+Na]+	512.21896	223.5
[M-H]-	488.22246	224.8
[M+NH4]+	507.26356	226.2
[M+K]+	528.19290	220.6
[M+H-H2O]+	472.22700	211.4
[M+HCOO]-	534.22794	228.2
[M+CH3COO]-	548.24359	237.2
[M+Na-2H]-	510.20441	215.8
[M]+	489.22919	225.0
[M]-	489.23029	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.23702

217.3

[M+Na]+

512.21896

223.5

[M-H]-

488.22246

224.8

[M+NH4]+

507.26356

226.2

[M+K]+

528.19290

220.6

[M+H-H2O]+

472.22700

211.4

[M+HCOO]-

534.22794

228.2

[M+CH3COO]-

548.24359

237.2

[M+Na-2H]-

510.20441

215.8

[M]+

489.22919

225.0

[M]-

489.23029

225.0

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

1h-imidazole-4-sulfonamide, n-[3-(1-(4-hydroxy-2-oxo-5,5-dipropyl-2,5-dihydro-furan-3-yl)-2,2-dimethyl-propyl)-phenyl)-1-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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