PubChemLite - N-desmethyl-o-o-sulfate rosiglitazone (C17H17N3O7S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(N=C1)NCCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)OS(=O)(=O)O

InChI

InChI=1S/C17H17N3O7S2/c21-16-14(28-17(22)20-16)10-11-3-5-12(6-4-11)26-9-8-19-15-13(2-1-7-18-15)27-29(23,24)25/h1-7,14H,8-10H2,(H,18,19)(H,20,21,22)(H,23,24,25)

InChIKey

HOMPAUSQZJYDFA-UHFFFAOYSA-N

Compound name

[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethylamino]pyridin-3-yl] hydrogen sulfate

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]+	440.05806	195.8
[M+Na]+	462.04000	201.7
[M-H]-	438.04350	199.9
[M+NH4]+	457.08460	202.6
[M+K]+	478.01394	195.6
[M+H-H2O]+	422.04804	188.1
[M+HCOO]-	484.04898	204.2
[M+CH3COO]-	498.06463	218.6
[M+Na-2H]-	460.02545	196.6
[M]+	439.05023	199.2
[M]-	439.05133	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.05806

195.8

[M+Na]+

462.04000

201.7

[M-H]-

438.04350

199.9

[M+NH4]+

457.08460

202.6

[M+K]+

478.01394

195.6

[M+H-H2O]+

422.04804

188.1

[M+HCOO]-

484.04898

204.2

[M+CH3COO]-

498.06463

218.6

[M+Na-2H]-

460.02545

196.6

[M]+

439.05023

199.2

[M]-

439.05133

199.2

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

N-desmethyl-o-o-sulfate rosiglitazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe