PubChemLite - N-[3-[cyclopropyl(4-hydroxy-2-oxo-6-propyl-2h-pyran-3-yl)methyl]phenyl]-1-methyl-1h-imidazole-4-sulfonamide (C22H25N3O5S)

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

InChI

InChI=1S/C22H25N3O5S/c1-3-5-17-11-18(26)21(22(27)30-17)20(14-8-9-14)15-6-4-7-16(10-15)24-31(28,29)19-12-25(2)13-23-19/h4,6-7,10-14,20,24,26H,3,5,8-9H2,1-2H3

InChIKey

AHSQZQWEKNDRIX-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-6-propylpyran-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]+	444.15878	200.1
[M+Na]+	466.14072	209.1
[M-H]-	442.14422	210.7
[M+NH4]+	461.18532	202.3
[M+K]+	482.11466	203.4
[M+H-H2O]+	426.14876	192.1
[M+HCOO]-	488.14970	214.6
[M+CH3COO]-	502.16535	229.1
[M+Na-2H]-	464.12617	199.8
[M]+	443.15095	208.1
[M]-	443.15205	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.15878

200.1

[M+Na]+

466.14072

209.1

[M-H]-

442.14422

210.7

[M+NH4]+

461.18532

202.3

[M+K]+

482.11466

203.4

[M+H-H2O]+

426.14876

192.1

[M+HCOO]-

488.14970

214.6

[M+CH3COO]-

502.16535

229.1

[M+Na-2H]-

464.12617

199.8

[M]+

443.15095

208.1

[M]-

443.15205

208.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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