PubChemLite - Chembl16245 (C25H27NO5S2)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=CS5)O

InChI

InChI=1S/C25H27NO5S2/c27-24-19-9-3-1-2-4-10-20(19)31-25(28)23(24)22(16-12-13-16)17-7-5-8-18(15-17)26-33(29,30)21-11-6-14-32-21/h5-8,11,14-16,22,26-27H,1-4,9-10,12-13H2

InChIKey

FJSWTENRGJRAHQ-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-2-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]+	486.14034	167.5
[M+Na]+	508.12228	171.8
[M-H]-	484.12578	172.8
[M+NH4]+	503.16688	169.6
[M+K]+	524.09622	170.7
[M+H-H2O]+	468.13032	164.3
[M+HCOO]-	530.13126	171.4
[M+CH3COO]-	544.14691	170.7
[M+Na-2H]-	506.10773	166.8
[M]+	485.13251	169.3
[M]-	485.13361	169.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.14034

167.5

[M+Na]+

508.12228

171.8

[M-H]-

484.12578

172.8

[M+NH4]+

503.16688

169.6

[M+K]+

524.09622

170.7

[M+H-H2O]+

468.13032

164.3

[M+HCOO]-

530.13126

171.4

[M+CH3COO]-

544.14691

170.7

[M+Na-2H]-

506.10773

166.8

[M]+

485.13251

169.3

[M]-

485.13361

169.3

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

Chembl16245

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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