PubChemLite - N-[3-[cyclopropyl(5,6,7,8,9,10-hexahydro-4-hydroxy-2-oxo-2h-cycloocta[b]pyran-3-yl)methyl]phenyl]-2,6-dimethylbenzenesulfonamide (C29H33NO5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)S(=O)(=O)NC2=CC=CC(=C2)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O

InChI

InChI=1S/C29H33NO5S/c1-18-9-7-10-19(2)28(18)36(33,34)30-22-12-8-11-21(17-22)25(20-15-16-20)26-27(31)23-13-5-3-4-6-14-24(23)35-29(26)32/h7-12,17,20,25,30-31H,3-6,13-16H2,1-2H3

InChIKey

IGPFSCHANMGPFR-UHFFFAOYSA-N

Compound name

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

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]+	508.21523	174.1
[M+Na]+	530.19717	178.3
[M-H]-	506.20067	179.5
[M+NH4]+	525.24177	174.9
[M+K]+	546.17111	177.2
[M+H-H2O]+	490.20521	169.6
[M+HCOO]-	552.20615	179.0
[M+CH3COO]-	566.22180	176.9
[M+Na-2H]-	528.18262	172.9
[M]+	507.20740	175.8
[M]-	507.20850	175.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.21523

174.1

[M+Na]+

530.19717

178.3

[M-H]-

506.20067

179.5

[M+NH4]+

525.24177

174.9

[M+K]+

546.17111

177.2

[M+H-H2O]+

490.20521

169.6

[M+HCOO]-

552.20615

179.0

[M+CH3COO]-

566.22180

176.9

[M+Na-2H]-

528.18262

172.9

[M]+

507.20740

175.8

[M]-

507.20850

175.8

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

N-[3-[cyclopropyl(5,6,7,8,9,10-hexahydro-4-hydroxy-2-oxo-2h-cycloocta[b]pyran-3-yl)methyl]phenyl]-2,6-dimethylbenzenesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe