PubChemLite - Chembl16427 (C24H31NO5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H31NO5S/c1-2-14-31(28,29)25-18-9-7-8-17(15-18)21(16-12-13-16)22-23(26)19-10-5-3-4-6-11-20(19)30-24(22)27/h7-9,15-16,21,25-26H,2-6,10-14H2,1H3

InChIKey

XOQCYHGKRNQGKV-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]propane-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]+	446.19958	165.5
[M+Na]+	468.18152	169.6
[M-H]-	444.18502	169.7
[M+NH4]+	463.22612	167.6
[M+K]+	484.15546	168.8
[M+H-H2O]+	428.18956	161.5
[M+HCOO]-	490.19050	170.7
[M+CH3COO]-	504.20615	242.7
[M+Na-2H]-	466.16697	165.1
[M]+	445.19175	167.4
[M]-	445.19285	167.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.19958

165.5

[M+Na]+

468.18152

169.6

[M-H]-

444.18502

169.7

[M+NH4]+

463.22612

167.6

[M+K]+

484.15546

168.8

[M+H-H2O]+

428.18956

161.5

[M+HCOO]-

490.19050

170.7

[M+CH3COO]-

504.20615

242.7

[M+Na-2H]-

466.16697

165.1

[M]+

445.19175

167.4

[M]-

445.19285

167.4

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

Chembl16427

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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