PubChemLite - Chembl78454 (C31H30ClNO5S)

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)Cl)O

InChI

InChI=1S/C31H30ClNO5S/c1-2-21(17-20-7-4-3-5-8-20)28-19-27(34)30(31(35)38-28)29(22-11-12-22)23-9-6-10-25(18-23)33-39(36,37)26-15-13-24(32)14-16-26/h3-10,13-16,18-19,21-22,29,33-34H,2,11-12,17H2,1H3

InChIKey

SEUIMKBYBKTVTL-UHFFFAOYSA-N

Compound name

4-chloro-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]+	564.16058	216.8
[M+Na]+	586.14252	222.8
[M-H]-	562.14602	230.8
[M+NH4]+	581.18712	215.0
[M+K]+	602.11646	217.6
[M+H-H2O]+	546.15056	207.5
[M+HCOO]-	608.15150	226.4
[M+CH3COO]-	622.16715	249.5
[M+Na-2H]-	584.12797	217.0
[M]+	563.15275	225.1
[M]-	563.15385	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.16058

216.8

[M+Na]+

586.14252

222.8

[M-H]-

562.14602

230.8

[M+NH4]+

581.18712

215.0

[M+K]+

602.11646

217.6

[M+H-H2O]+

546.15056

207.5

[M+HCOO]-

608.15150

226.4

[M+CH3COO]-

622.16715

249.5

[M+Na-2H]-

584.12797

217.0

[M]+

563.15275

225.1

[M]-

563.15385

225.1

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

Chembl78454

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe