PubChemLite - Schembl7401514 (C25H27N3O5S)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C#N)C3=C(C4CCCCCC4OC3=O)O

InChI

InChI=1S/C25H27N3O5S/c1-2-19(23-24(29)20-9-4-3-5-10-21(20)33-25(23)30)17-7-6-8-18(13-17)28-34(31,32)22-12-11-16(14-26)15-27-22/h6-8,11-13,15,19-21,28-29H,2-5,9-10H2,1H3

InChIKey

CSSZJWBMKQPHPR-UHFFFAOYSA-N

Compound name

5-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyran-3-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]+	482.17442	223.0
[M+Na]+	504.15636	228.0
[M-H]-	480.15986	229.1
[M+NH4]+	499.20096	226.5
[M+K]+	520.13030	227.1
[M+H-H2O]+	464.16440	208.3
[M+HCOO]-	526.16534	227.6
[M+CH3COO]-	540.18099	241.2
[M+Na-2H]-	502.14181	221.4
[M]+	481.16659	214.9
[M]-	481.16769	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.17442

223.0

[M+Na]+

504.15636

228.0

[M-H]-

480.15986

229.1

[M+NH4]+

499.20096

226.5

[M+K]+

520.13030

227.1

[M+H-H2O]+

464.16440

208.3

[M+HCOO]-

526.16534

227.6

[M+CH3COO]-

540.18099

241.2

[M+Na-2H]-

502.14181

221.4

[M]+

481.16659

214.9

[M]-

481.16769

214.9

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

Schembl7401514

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe