PubChemLite - Chembl16443 (C29H41NO5S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCS(=O)(=O)NC1=CC=CC(=C1)C(C2CC2)C3=C(C4=C(CCCCCC4)OC3=O)O

InChI

InChI=1S/C29H41NO5S/c1-2-3-4-5-8-11-19-36(33,34)30-23-14-12-13-22(20-23)26(21-17-18-21)27-28(31)24-15-9-6-7-10-16-25(24)35-29(27)32/h12-14,20-21,26,30-31H,2-11,15-19H2,1H3

InChIKey

RHGFMQZQYHOZGD-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]octane-1-sulfonamide

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]+	516.27785	175.3
[M+Na]+	538.25979	178.3
[M-H]-	514.26329	179.0
[M+NH4]+	533.30439	176.0
[M+K]+	554.23373	177.1
[M+H-H2O]+	498.26783	170.8
[M+HCOO]-	560.26877	179.6
[M+CH3COO]-	574.28442	248.6
[M+Na-2H]-	536.24524	173.8
[M]+	515.27002	177.7
[M]-	515.27112	177.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.27785

175.3

[M+Na]+

538.25979

178.3

[M-H]-

514.26329

179.0

[M+NH4]+

533.30439

176.0

[M+K]+

554.23373

177.1

[M+H-H2O]+

498.26783

170.8

[M+HCOO]-

560.26877

179.6

[M+CH3COO]-

574.28442

248.6

[M+Na-2H]-

536.24524

173.8

[M]+

515.27002

177.7

[M]-

515.27112

177.7

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

Chembl16443

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe