PubChemLite - Chembl16327 (C27H30ClNO5S)

Structural Information

Molecular Formula

SMILES

CC(C)C(C1=CC(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)Cl)C3=C(C4=C(CCCCCC4)OC3=O)O

InChI

InChI=1S/C27H30ClNO5S/c1-17(2)24(25-26(30)22-10-5-3-4-6-11-23(22)34-27(25)31)18-8-7-9-20(16-18)29-35(32,33)21-14-12-19(28)13-15-21/h7-9,12-17,24,29-30H,3-6,10-11H2,1-2H3

InChIKey

MSPKBDSHENZXSJ-UHFFFAOYSA-N

Compound name

4-chloro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]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]+	516.16058	191.1
[M+Na]+	538.14252	194.8
[M-H]-	514.14602	195.2
[M+NH4]+	533.18712	193.8
[M+K]+	554.11646	193.4
[M+H-H2O]+	498.15056	186.2
[M+HCOO]-	560.15150	193.2
[M+CH3COO]-	574.16715	247.3
[M+Na-2H]-	536.12797	188.2
[M]+	515.15275	192.4
[M]-	515.15385	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.16058

191.1

[M+Na]+

538.14252

194.8

[M-H]-

514.14602

195.2

[M+NH4]+

533.18712

193.8

[M+K]+

554.11646

193.4

[M+H-H2O]+

498.15056

186.2

[M+HCOO]-

560.15150

193.2

[M+CH3COO]-

574.16715

247.3

[M+Na-2H]-

536.12797

188.2

[M]+

515.15275

192.4

[M]-

515.15385

192.4

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

Chembl16327

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe