PubChemLite - Chembl16547 (C27H28ClNO5S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC(=CC=C5)Cl)O

InChI

InChI=1S/C27H28ClNO5S/c28-19-8-6-10-21(16-19)35(32,33)29-20-9-5-7-18(15-20)24(17-13-14-17)25-26(30)22-11-3-1-2-4-12-23(22)34-27(25)31/h5-10,15-17,24,29-30H,1-4,11-14H2

InChIKey

ZWCKXPVPLVGARO-UHFFFAOYSA-N

Compound name

3-chloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]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]+	514.14498	172.7
[M+Na]+	536.12692	177.1
[M-H]-	512.13042	178.1
[M+NH4]+	531.17152	173.7
[M+K]+	552.10086	175.8
[M+H-H2O]+	496.13496	168.5
[M+HCOO]-	558.13590	176.1
[M+CH3COO]-	572.15155	175.6
[M+Na-2H]-	534.11237	172.0
[M]+	513.13715	174.9
[M]-	513.13825	174.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.14498

172.7

[M+Na]+

536.12692

177.1

[M-H]-

512.13042

178.1

[M+NH4]+

531.17152

173.7

[M+K]+

552.10086

175.8

[M+H-H2O]+

496.13496

168.5

[M+HCOO]-

558.13590

176.1

[M+CH3COO]-

572.15155

175.6

[M+Na-2H]-

534.11237

172.0

[M]+

513.13715

174.9

[M]-

513.13825

174.9

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

Chembl16547

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe