PubChemLite - Chembl79063 (C31H31NO5S)

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=CC=C5)O

InChI

InChI=1S/C31H31NO5S/c1-2-22(18-21-10-5-3-6-11-21)28-20-27(33)30(31(34)37-28)29(23-16-17-23)24-12-9-13-25(19-24)32-38(35,36)26-14-7-4-8-15-26/h3-15,19-20,22-23,29,32-33H,2,16-18H2,1H3

InChIKey

KPHRDRFCGGZQJY-UHFFFAOYSA-N

Compound name

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

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]+	530.19958	213.3
[M+Na]+	552.18152	218.1
[M-H]-	528.18502	227.0
[M+NH4]+	547.22612	211.6
[M+K]+	568.15546	213.7
[M+H-H2O]+	512.18956	203.2
[M+HCOO]-	574.19050	227.1
[M+CH3COO]-	588.20615	245.2
[M+Na-2H]-	550.16697	214.3
[M]+	529.19175	218.5
[M]-	529.19285	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.19958

213.3

[M+Na]+

552.18152

218.1

[M-H]-

528.18502

227.0

[M+NH4]+

547.22612

211.6

[M+K]+

568.15546

213.7

[M+H-H2O]+

512.18956

203.2

[M+HCOO]-

574.19050

227.1

[M+CH3COO]-

588.20615

245.2

[M+Na-2H]-

550.16697

214.3

[M]+

529.19175

218.5

[M]-

529.19285

218.5

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

Chembl79063

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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