PubChemLite - Pnu-103017 (C28H28N2O5S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)C#N)O

InChI

InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2

InChIKey

VCYQENLVFRTJIC-UHFFFAOYSA-N

Compound name

4-cyano-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]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]+	505.17918	179.7
[M+Na]+	527.16112	183.7
[M+NH4]+	522.20572	180.8
[M+K]+	543.13506	181.1
[M-H]-	503.16462	181.5
[M+Na-2H]-	525.14657	181.9
[M]+	504.17135	180.9
[M]-	504.17245	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.17918

179.7

[M+Na]+

527.16112

183.7

[M+NH4]+

522.20572

180.8

[M+K]+

543.13506

181.1

[M-H]-

503.16462

181.5

[M+Na-2H]-

525.14657

181.9

[M]+

504.17135

180.9

[M]-

504.17245

180.9

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

Pnu-103017

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe