PubChemLite - Schembl7400567 (C31H33N3O5S)

Structural Information

Molecular Formula

SMILES

CCC[C@]1(CC(=C(C(=O)O1)[C@@H](CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C#N)O)CCC4=CC=CC=C4

InChI

InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,34-35H,3-4,15-17,19H2,1-2H3/t26-,31+/m0/s1

InChIKey

WSBWKGLVMNROFG-SUYBVONHSA-N

Compound name

5-cyano-N-[3-[(1S)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-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]+	560.22138	244.9
[M+Na]+	582.20332	251.4
[M-H]-	558.20682	251.6
[M+NH4]+	577.24792	246.2
[M+K]+	598.17726	243.9
[M+H-H2O]+	542.21136	227.2
[M+HCOO]-	604.21230	251.2
[M+CH3COO]-	618.22795	255.3
[M+Na-2H]-	580.18877	243.3
[M]+	559.21355	242.0
[M]-	559.21465	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.22138

244.9

[M+Na]+

582.20332

251.4

[M-H]-

558.20682

251.6

[M+NH4]+

577.24792

246.2

[M+K]+

598.17726

243.9

[M+H-H2O]+

542.21136

227.2

[M+HCOO]-

604.21230

251.2

[M+CH3COO]-

618.22795

255.3

[M+Na-2H]-

580.18877

243.3

[M]+

559.21355

242.0

[M]-

559.21465

242.0

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

Schembl7400567

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe