PubChemLite - 4-[[3-[2-[5-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-oxo-pyran-2-yl]butyl]phenyl]sulfamoyl]benzoic acid (C32H31NO7S)

Structural Information

Molecular Formula

SMILES

CCC(CC1=CC(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)C(=O)O)C3=CC(=C(C(=O)O3)C(C4CC4)C5=CC=CC=C5)O

InChI

InChI=1S/C32H31NO7S/c1-2-21(28-19-27(34)30(32(37)40-28)29(23-11-12-23)22-8-4-3-5-9-22)17-20-7-6-10-25(18-20)33-41(38,39)26-15-13-24(14-16-26)31(35)36/h3-10,13-16,18-19,21,23,29,33-34H,2,11-12,17H2,1H3,(H,35,36)

InChIKey

HGIYAQCWQZNALJ-UHFFFAOYSA-N

Compound name

4-[[3-[2-[5-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-oxopyran-2-yl]butyl]phenyl]sulfamoyl]benzoic acid

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]+	574.18938	219.5
[M+Na]+	596.17132	223.2
[M-H]-	572.17482	232.1
[M+NH4]+	591.21592	215.2
[M+K]+	612.14526	219.6
[M+H-H2O]+	556.17936	209.9
[M+HCOO]-	618.18030	231.0
[M+CH3COO]-	632.19595	252.0
[M+Na-2H]-	594.15677	219.3
[M]+	573.18155	225.5
[M]-	573.18265	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.18938

219.5

[M+Na]+

596.17132

223.2

[M-H]-

572.17482

232.1

[M+NH4]+

591.21592

215.2

[M+K]+

612.14526

219.6

[M+H-H2O]+

556.17936

209.9

[M+HCOO]-

618.18030

231.0

[M+CH3COO]-

632.19595

252.0

[M+Na-2H]-

594.15677

219.3

[M]+

573.18155

225.5

[M]-

573.18265

225.5

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

4-[[3-[2-[5-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-oxo-pyran-2-yl]butyl]phenyl]sulfamoyl]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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