PubChemLite - Schembl7402228 (C31H30N2O7S)

Structural Information

Molecular Formula

SMILES

CCC(CC1=CC=CC=C1)C2=CC(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)[N+](=O)[O-])O

InChI

InChI=1S/C31H30N2O7S/c1-2-21(17-20-7-4-3-5-8-20)28-19-27(34)30(31(35)40-28)29(22-11-12-22)23-9-6-10-24(18-23)32-41(38,39)26-15-13-25(14-16-26)33(36)37/h3-10,13-16,18-19,21-22,29,32,34H,2,11-12,17H2,1H3

InChIKey

QMOVYPSPEOTUAO-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-4-nitrobenzenesulfonamide

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]+	575.18465	216.3
[M+Na]+	597.16659	218.2
[M-H]-	573.17009	229.6
[M+NH4]+	592.21119	211.5
[M+K]+	613.14053	210.3
[M+H-H2O]+	557.17463	210.0
[M+HCOO]-	619.17557	230.3
[M+CH3COO]-	633.19122	247.4
[M+Na-2H]-	595.15204	220.2
[M]+	574.17682	219.6
[M]-	574.17792	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.18465

216.3

[M+Na]+

597.16659

218.2

[M-H]-

573.17009

229.6

[M+NH4]+

592.21119

211.5

[M+K]+

613.14053

210.3

[M+H-H2O]+

557.17463

210.0

[M+HCOO]-

619.17557

230.3

[M+CH3COO]-

633.19122

247.4

[M+Na-2H]-

595.15204

220.2

[M]+

574.17682

219.6

[M]-

574.17792

219.6

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

Schembl7402228

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe