PubChemLite - Chembl16483 (C25H33NO5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H33NO5S/c1-2-3-15-32(29,30)26-19-10-8-9-18(16-19)22(17-13-14-17)23-24(27)20-11-6-4-5-7-12-21(20)31-25(23)28/h8-10,16-17,22,26-27H,2-7,11-15H2,1H3

InChIKey

YPBVXEUYUQNYLC-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]butane-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]+	460.21523	167.5
[M+Na]+	482.19717	171.4
[M-H]-	458.20067	171.6
[M+NH4]+	477.24177	169.3
[M+K]+	498.17111	170.5
[M+H-H2O]+	442.20521	163.4
[M+HCOO]-	504.20615	172.5
[M+CH3COO]-	518.22180	243.9
[M+Na-2H]-	480.18262	166.9
[M]+	459.20740	169.5
[M]-	459.20850	169.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.21523

167.5

[M+Na]+

482.19717

171.4

[M-H]-

458.20067

171.6

[M+NH4]+

477.24177

169.3

[M+K]+

498.17111

170.5

[M+H-H2O]+

442.20521

163.4

[M+HCOO]-

504.20615

172.5

[M+CH3COO]-

518.22180

243.9

[M+Na-2H]-

480.18262

166.9

[M]+

459.20740

169.5

[M]-

459.20850

169.5

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

Chembl16483

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe