PubChemLite - Chembl16339 (C27H26Cl3NO5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H26Cl3NO5S/c28-19-12-13-21(25(30)24(19)29)37(34,35)31-17-7-5-6-16(14-17)22(15-10-11-15)23-26(32)18-8-3-1-2-4-9-20(18)36-27(23)33/h5-7,12-15,22,31-32H,1-4,8-11H2

InChIKey

OZZBOWLGUMZOBO-UHFFFAOYSA-N

Compound name

2,3,4-trichloro-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]+	582.06703	181.0
[M+Na]+	604.04897	185.7
[M-H]-	580.05247	185.7
[M+NH4]+	599.09357	181.5
[M+K]+	620.02291	184.3
[M+H-H2O]+	564.05701	177.4
[M+HCOO]-	626.05795	180.0
[M+CH3COO]-	640.07360	183.1
[M+Na-2H]-	602.03442	178.7
[M]+	581.05920	184.3
[M]-	581.06030	184.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.06703

181.0

[M+Na]+

604.04897

185.7

[M-H]-

580.05247

185.7

[M+NH4]+

599.09357

181.5

[M+K]+

620.02291

184.3

[M+H-H2O]+

564.05701

177.4

[M+HCOO]-

626.05795

180.0

[M+CH3COO]-

640.07360

183.1

[M+Na-2H]-

602.03442

178.7

[M]+

581.05920

184.3

[M]-

581.06030

184.3

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

Chembl16339

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe