PubChemLite - N-(3-cyclopropyl(5,6,7,8,9,10-hexahydro-2-oxo-2h-cycloocta[b]pyran-3-yl)methyl)phenylbenzensulfonamide (C27H29NO5S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)[C@@H](C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=CC=C5)O

InChI

InChI=1S/C27H29NO5S/c29-26-22-13-6-1-2-7-14-23(22)33-27(30)25(26)24(18-15-16-18)19-9-8-10-20(17-19)28-34(31,32)21-11-4-3-5-12-21/h3-5,8-12,17-18,24,28-29H,1-2,6-7,13-16H2/t24-/m0/s1

InChIKey

GDRNWAKVNIROCG-DEOSSOPVSA-N

Compound name

N-[3-[(S)-cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]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]+	480.18392	167.0
[M+Na]+	502.16586	170.9
[M-H]-	478.16936	172.3
[M+NH4]+	497.21046	168.1
[M+K]+	518.13980	170.1
[M+H-H2O]+	462.17390	162.5
[M+HCOO]-	524.17484	172.3
[M+CH3COO]-	538.19049	170.1
[M+Na-2H]-	500.15131	167.1
[M]+	479.17609	168.1
[M]-	479.17719	168.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.18392

167.0

[M+Na]+

502.16586

170.9

[M-H]-

478.16936

172.3

[M+NH4]+

497.21046

168.1

[M+K]+

518.13980

170.1

[M+H-H2O]+

462.17390

162.5

[M+HCOO]-

524.17484

172.3

[M+CH3COO]-

538.19049

170.1

[M+Na-2H]-

500.15131

167.1

[M]+

479.17609

168.1

[M]-

479.17719

168.1

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-2-oxo-2h-cycloocta[b]pyran-3-yl)methyl)phenylbenzensulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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