CID 5591

Troglitazone

Structural Information

Molecular Formula
C24H27NO5S
SMILES
CC1=C(C2=C(CCC(O2)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C(=C1O)C)C
InChI
InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)
InChIKey
GXPHKUHSUJUWKP-UHFFFAOYSA-N
Compound name
5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2008
References

58291
Patents

441.16098 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.16826 204.4
[M+Na]+ 464.15020 212.3
[M-H]- 440.15370 211.9
[M+NH4]+ 459.19480 215.5
[M+K]+ 480.12414 207.4
[M+H-H2O]+ 424.15824 197.4
[M+HCOO]- 486.15918 212.7
[M+CH3COO]- 500.17483 227.1
[M+Na-2H]- 462.13565 200.7
[M]+ 441.16043 207.7
[M]- 441.16153 207.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.