CID 131770042

Celecoxib-glucuronide

Structural Information

Molecular Formula
C22H20F3N3O9S
SMILES
C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)OC4[C@H]([C@@H]([C@H]([C@@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C22H20F3N3O9S/c23-22(24,25)15-9-14(28(27-15)11-3-7-13(8-4-11)38(26,34)35)10-1-5-12(6-2-10)36-21-18(31)16(29)17(30)19(37-21)20(32)33/h1-9,16-19,21,29-31H,(H,32,33)(H2,26,34,35)/t16-,17-,18+,19-,21?/m1/s1
InChIKey
BMBHPAUFWUKYDR-AVPDHNOJSA-N
Compound name
(2R,3R,4R,5S)-3,4,5-trihydroxy-6-[4-[2-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

559.0872 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.09448 219.6
[M+Na]+ 582.07642 224.6
[M-H]- 558.07992 222.0
[M+NH4]+ 577.12102 218.3
[M+K]+ 598.05036 221.7
[M+H-H2O]+ 542.08446 209.3
[M+HCOO]- 604.08540 221.2
[M+CH3COO]- 618.10105 242.7
[M+Na-2H]- 580.06187 217.2
[M]+ 559.08665 217.4
[M]- 559.08775 217.4
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.