PubChemLite - Chembl117878 (C28H37NO5S)

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)CCC)O)CCC3=CC=CC=C3

InChI

InChI=1S/C28H37NO5S/c1-4-16-28(17-15-21-11-8-7-9-12-21)20-25(30)26(27(31)34-28)24(6-3)22-13-10-14-23(19-22)29-35(32,33)18-5-2/h7-14,19,24,29-30H,4-6,15-18,20H2,1-3H3

InChIKey

QLDPTMBUDFGLEQ-UHFFFAOYSA-N

Compound name

N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]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]+	500.24654	221.6
[M+Na]+	522.22848	224.5
[M-H]-	498.23198	228.9
[M+NH4]+	517.27308	228.0
[M+K]+	538.20242	220.2
[M+H-H2O]+	482.23652	212.2
[M+HCOO]-	544.23746	232.2
[M+CH3COO]-	558.25311	240.5
[M+Na-2H]-	520.21393	221.2
[M]+	499.23871	226.0
[M]-	499.23981	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.24654

221.6

[M+Na]+

522.22848

224.5

[M-H]-

498.23198

228.9

[M+NH4]+

517.27308

228.0

[M+K]+

538.20242

220.2

[M+H-H2O]+

482.23652

212.2

[M+HCOO]-

544.23746

232.2

[M+CH3COO]-

558.25311

240.5

[M+Na-2H]-

520.21393

221.2

[M]+

499.23871

226.0

[M]-

499.23981

226.0

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

Chembl117878

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe