CID 131769971

N-desmethyl-o-o-sulfate rosiglitazone

Structural Information

Molecular Formula
C17H17N3O7S2
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

439.05078 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.05806 196.0
[M+Na]+ 462.04000 203.9
[M+NH4]+ 457.08460 199.1
[M+K]+ 478.01394 199.0
[M-H]- 438.04350 196.5
[M+Na-2H]- 460.02545 199.7
[M]+ 439.05023 197.6
[M]- 439.05133 197.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.