CID 169502166

6-hydroxymethyletoricoxib-glucuronide

Structural Information

Molecular Formula
C24H23ClN2O9S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=C(N=CC(=C2)Cl)C3=CN=C(C=C3)COC4[C@H]([C@@H]([C@H]([C@@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C24H23ClN2O9S/c1-37(33,34)16-6-3-12(4-7-16)17-8-14(25)10-27-18(17)13-2-5-15(26-9-13)11-35-24-21(30)19(28)20(29)22(36-24)23(31)32/h2-10,19-22,24,28-30H,11H2,1H3,(H,31,32)/t19-,20-,21+,22-,24?/m1/s1
InChIKey
UJWKCNOGFMSHNK-NDUFDKTRSA-N
Compound name
(2R,3R,4R,5S)-6-[[5-[5-chloro-3-(4-methylsulfonylphenyl)pyridin-2-yl]pyridin-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

550.0813 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.08858 219.2
[M+Na]+ 573.07052 224.7
[M-H]- 549.07402 225.4
[M+NH4]+ 568.11512 217.9
[M+K]+ 589.04446 221.3
[M+H-H2O]+ 533.07856 209.8
[M+HCOO]- 595.07950 219.3
[M+CH3COO]- 609.09515 239.2
[M+Na-2H]- 571.05597 217.9
[M]+ 550.08075 224.0
[M]- 550.08185 224.0
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.