PubChemLite - Chembl16390 (C26H28ClNO5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H28ClNO5S/c1-2-21(24-25(29)22-10-5-3-4-6-11-23(22)33-26(24)30)17-8-7-9-19(16-17)28-34(31,32)20-14-12-18(27)13-15-20/h7-9,12-16,21,28-29H,2-6,10-11H2,1H3

InChIKey

YXDSUTZGWOOLTI-UHFFFAOYSA-N

Compound name

4-chloro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)propyl]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]+	502.14494	188.5
[M+Na]+	524.12688	192.6
[M-H]-	500.13038	192.7
[M+NH4]+	519.17148	191.6
[M+K]+	540.10082	191.0
[M+H-H2O]+	484.13492	183.6
[M+HCOO]-	546.13586	191.2
[M+CH3COO]-	560.15151	190.8
[M+Na-2H]-	522.11233	186.3
[M]+	501.13711	189.9
[M]-	501.13821	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.14494

188.5

[M+Na]+

524.12688

192.6

[M-H]-

500.13038

192.7

[M+NH4]+

519.17148

191.6

[M+K]+

540.10082

191.0

[M+H-H2O]+

484.13492

183.6

[M+HCOO]-

546.13586

191.2

[M+CH3COO]-

560.15151

190.8

[M+Na-2H]-

522.11233

186.3

[M]+

501.13711

189.9

[M]-

501.13821

189.9

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

Chembl16390

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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