PubChemLite - Chembl16256 (C27H30ClNO5S)

Structural Information

Molecular Formula

SMILES

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

InChIKey

QMJIUGVUFJPDBZ-UHFFFAOYSA-N

Compound name

4-chloro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]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	190.6
[M+Na]+	538.14252	194.5
[M-H]-	514.14602	194.7
[M+NH4]+	533.18712	193.4
[M+K]+	554.11646	192.8
[M+H-H2O]+	498.15056	185.7
[M+HCOO]-	560.15150	193.2
[M+CH3COO]-	574.16715	246.9
[M+Na-2H]-	536.12797	188.2
[M]+	515.15275	192.1
[M]-	515.15385	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.16058

190.6

[M+Na]+

538.14252

194.5

[M-H]-

514.14602

194.7

[M+NH4]+

533.18712

193.4

[M+K]+

554.11646

192.8

[M+H-H2O]+

498.15056

185.7

[M+HCOO]-

560.15150

193.2

[M+CH3COO]-

574.16715

246.9

[M+Na-2H]-

536.12797

188.2

[M]+

515.15275

192.1

[M]-

515.15385

192.1

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

Chembl16256

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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