PubChemLite - Chembl16564 (C27H35NO5S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5CCCCC5)O

InChI

InChI=1S/C27H35NO5S/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/h8-10,17-18,21,24,28-29H,1-7,11-16H2

InChIKey

HGMSXKWQFYWMJH-UHFFFAOYSA-N

Compound name

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

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]+	486.23088	168.5
[M+Na]+	508.21282	171.3
[M-H]-	484.21632	173.3
[M+NH4]+	503.25742	169.5
[M+K]+	524.18676	170.7
[M+H-H2O]+	468.22086	164.2
[M+HCOO]-	530.22180	172.1
[M+CH3COO]-	544.23745	171.0
[M+Na-2H]-	506.19827	167.5
[M]+	485.22305	168.0
[M]-	485.22415	168.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.23088

168.5

[M+Na]+

508.21282

171.3

[M-H]-

484.21632

173.3

[M+NH4]+

503.25742

169.5

[M+K]+

524.18676

170.7

[M+H-H2O]+

468.22086

164.2

[M+HCOO]-

530.22180

172.1

[M+CH3COO]-

544.23745

171.0

[M+Na-2H]-

506.19827

167.5

[M]+

485.22305

168.0

[M]-

485.22415

168.0

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

Chembl16564

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe