PubChemLite - Troglitazone sulfate (C24H27NO8S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C2=C1OC(CC2)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C)OS(=O)(=O)O)C

InChI

InChI=1S/C24H27NO8S2/c1-13-14(2)21-18(15(3)20(13)33-35(28,29)30)9-10-24(4,32-21)12-31-17-7-5-16(6-8-17)11-19-22(26)25-23(27)34-19/h5-8,19H,9-12H2,1-4H3,(H,25,26,27)(H,28,29,30)

InChIKey

MTCJRDKAPLOLHD-UHFFFAOYSA-N

Compound name

[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-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]+	522.12508	216.4
[M+Na]+	544.10702	222.9
[M-H]-	520.11052	222.7
[M+NH4]+	539.15162	223.8
[M+K]+	560.08096	219.2
[M+H-H2O]+	504.11506	210.9
[M+HCOO]-	566.11600	219.1
[M+CH3COO]-	580.13165	237.2
[M+Na-2H]-	542.09247	216.3
[M]+	521.11725	223.2
[M]-	521.11835	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.12508

216.4

[M+Na]+

544.10702

222.9

[M-H]-

520.11052

222.7

[M+NH4]+

539.15162

223.8

[M+K]+

560.08096

219.2

[M+H-H2O]+

504.11506

210.9

[M+HCOO]-

566.11600

219.1

[M+CH3COO]-

580.13165

237.2

[M+Na-2H]-

542.09247

216.3

[M]+

521.11725

223.2

[M]-

521.11835

223.2

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

Troglitazone sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe