PubChemLite - Schembl7452102 (C25H26N2O5S)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)C#N)C3=C(C4CCCCC4OC3=O)O

InChI

InChI=1S/C25H26N2O5S/c1-2-20(23-24(28)21-8-3-4-9-22(21)32-25(23)29)17-6-5-7-18(14-17)27-33(30,31)19-12-10-16(15-26)11-13-19/h5-7,10-14,20-22,27-28H,2-4,8-9H2,1H3

InChIKey

MTWIYJJKFYLOJU-UHFFFAOYSA-N

Compound name

4-cyano-N-[3-[1-(4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)propyl]phenyl]benzenesulfonamide

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]+	467.16353	219.4
[M+Na]+	489.14547	226.3
[M-H]-	465.14897	226.0
[M+NH4]+	484.19007	225.1
[M+K]+	505.11941	219.5
[M+H-H2O]+	449.15351	204.5
[M+HCOO]-	511.15445	225.2
[M+CH3COO]-	525.17010	240.5
[M+Na-2H]-	487.13092	218.6
[M]+	466.15570	213.6
[M]-	466.15680	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.16353

219.4

[M+Na]+

489.14547

226.3

[M-H]-

465.14897

226.0

[M+NH4]+

484.19007

225.1

[M+K]+

505.11941

219.5

[M+H-H2O]+

449.15351

204.5

[M+HCOO]-

511.15445

225.2

[M+CH3COO]-

525.17010

240.5

[M+Na-2H]-

487.13092

218.6

[M]+

466.15570

213.6

[M]-

466.15680

213.6

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

Schembl7452102

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe