CID 78069861

P-o-glucuronide rosiglitazone

Structural Information

Molecular Formula
C24H27N3O10S
SMILES
CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=NC=C(C=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O
InChI
InChI=1S/C24H27N3O10S/c1-27(8-9-35-13-4-2-12(3-5-13)10-15-21(31)26-24(34)38-15)16-7-6-14(11-25-16)36-23-19(30)17(28)18(29)20(37-23)22(32)33/h2-7,11,15,17-20,23,28-30H,8-10H2,1H3,(H,32,33)(H,26,31,34)
InChIKey
QGESYIGEZXWVIN-UHFFFAOYSA-N
Compound name
6-[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]pyridin-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

549.1417 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.14898 223.6
[M+Na]+ 572.13092 229.5
[M+NH4]+ 567.17552 223.9
[M+K]+ 588.10486 229.5
[M-H]- 548.13442 225.6
[M+Na-2H]- 570.11637 223.8
[M]+ 549.14115 224.6
[M]- 549.14225 224.6
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.