PubChemLite - Schembl7403648 (C28H33N3O5S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C#N)C3=C(C4CCCCCCC4OC3=O)O

InChI

InChI=1S/C28H33N3O5S/c1-28(2,3)25(24-26(32)21-11-6-4-5-7-12-22(21)36-27(24)33)19-9-8-10-20(15-19)31-37(34,35)23-14-13-18(16-29)17-30-23/h8-10,13-15,17,21-22,25,31-32H,4-7,11-12H2,1-3H3

InChIKey

LANHGCJNQJRTIO-UHFFFAOYSA-N

Compound name

5-cyano-N-[3-[1-(4-hydroxy-2-oxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-3-yl)-2,2-dimethylpropyl]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]+	524.22138	192.7
[M+Na]+	546.20332	196.6
[M-H]-	522.20682	195.0
[M+NH4]+	541.24792	194.0
[M+K]+	562.17726	194.6
[M+H-H2O]+	506.21136	184.9
[M+HCOO]-	568.21230	193.6
[M+CH3COO]-	582.22795	251.2
[M+Na-2H]-	544.18877	190.0
[M]+	523.21355	189.7
[M]-	523.21465	189.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.22138

192.7

[M+Na]+

546.20332

196.6

[M-H]-

522.20682

195.0

[M+NH4]+

541.24792

194.0

[M+K]+

562.17726

194.6

[M+H-H2O]+

506.21136

184.9

[M+HCOO]-

568.21230

193.6

[M+CH3COO]-

582.22795

251.2

[M+Na-2H]-

544.18877

190.0

[M]+

523.21355

189.7

[M]-

523.21465

189.7

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

Schembl7403648

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe