PubChemLite - Schembl6955105 (C26H31N3O5S)

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C#N)O)CCC

InChI

InChI=1S/C26H31N3O5S/c1-4-12-26(13-5-2)15-22(30)24(25(31)34-26)21(6-3)19-8-7-9-20(14-19)29-35(32,33)23-11-10-18(16-27)17-28-23/h7-11,14,17,21,29-30H,4-6,12-13,15H2,1-3H3

InChIKey

ZHDLFKICABABHZ-UHFFFAOYSA-N

Compound name

5-cyano-N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-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]+	498.20574	225.8
[M+Na]+	520.18768	233.0
[M-H]-	496.19118	231.0
[M+NH4]+	515.23228	230.4
[M+K]+	536.16162	227.3
[M+H-H2O]+	480.19572	210.0
[M+HCOO]-	542.19666	232.9
[M+CH3COO]-	556.21231	246.0
[M+Na-2H]-	518.17313	224.7
[M]+	497.19791	224.3
[M]-	497.19901	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.20574

225.8

[M+Na]+

520.18768

233.0

[M-H]-

496.19118

231.0

[M+NH4]+

515.23228

230.4

[M+K]+

536.16162

227.3

[M+H-H2O]+

480.19572

210.0

[M+HCOO]-

542.19666

232.9

[M+CH3COO]-

556.21231

246.0

[M+Na-2H]-

518.17313

224.7

[M]+

497.19791

224.3

[M]-

497.19901

224.3

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

Schembl6955105

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe