CID 131769978

O-o-sulfate rosiglitazone

Structural Information

Molecular Formula
C18H19N3O7S2
SMILES
CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=C(C=CC=N3)OS(=O)(=O)O
InChI
InChI=1S/C18H19N3O7S2/c1-21(16-14(3-2-8-19-16)28-30(24,25)26)9-10-27-13-6-4-12(5-7-13)11-15-17(22)20-18(23)29-15/h2-8,15H,9-11H2,1H3,(H,20,22,23)(H,24,25,26)
InChIKey
ZVSPRKOUHTZIGH-UHFFFAOYSA-N
Compound name
[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]pyridin-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.06644 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.07372 200.3
[M+Na]+ 476.05566 205.7
[M-H]- 452.05916 205.6
[M+NH4]+ 471.10026 207.1
[M+K]+ 492.02960 200.9
[M+H-H2O]+ 436.06370 192.3
[M+HCOO]- 498.06464 208.8
[M+CH3COO]- 512.08029 224.3
[M+Na-2H]- 474.04111 200.2
[M]+ 453.06589 205.2
[M]- 453.06699 205.2
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.