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

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC2C(=O)NC(=O)S2)OCCNC3=NC=C(C=C3)OS(=O)(=O)O

InChI

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

InChIKey

ULPCBLHRDLQTTD-UHFFFAOYSA-N

Compound name

[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethylamino]-3-pyridinyl] 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]+	440.058056	195.8
[M+Na]+	462.039998	201.7
[M-H]-	438.043504	199.9
[M+NH4]+	457.084603	202.6
[M+K]+	478.013938	195.6
[M+H-H2O]+	422.048040	188.1
[M+HCOO]-	484.048981	204.2
[M+CH3COO]-	498.064631	218.6
[M+Na-2H]-	460.025446	196.6
[M]+	439.05023142	199.2
[M]-	439.05132858	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.058056

195.8

[M+Na]+

462.039998

201.7

[M-H]-

438.043504

199.9

[M+NH4]+

457.084603

202.6

[M+K]+

478.013938

195.6

[M+H-H2O]+

422.048040

188.1

[M+HCOO]-

484.048981

204.2

[M+CH3COO]-

498.064631

218.6

[M+Na-2H]-

460.025446

196.6

[M]+

439.05023142

199.2

[M]-

439.05132858

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-p-o-sulfate rosiglitazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe