CID 128135

Mefenamic acid glucuronide

Structural Information

Molecular Formula
C21H23NO8
SMILES
CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C
InChI
InChI=1S/C21H23NO8/c1-10-6-5-9-13(11(10)2)22-14-8-4-3-7-12(14)20(28)30-21-17(25)15(23)16(24)18(29-21)19(26)27/h3-9,15-18,21-25H,1-2H3,(H,26,27)/t15-,16-,17+,18-,21-/m0/s1
InChIKey
DAHIGOGKMFBIOR-CURYNPBISA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-(2,3-dimethylanilino)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

0
Patents

417.14236 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.14964 196.3
[M+Na]+ 440.13158 200.4
[M-H]- 416.13508 201.7
[M+NH4]+ 435.17618 201.8
[M+K]+ 456.10552 199.2
[M+H-H2O]+ 400.13962 187.4
[M+HCOO]- 462.14056 208.9
[M+CH3COO]- 476.15621 223.6
[M+Na-2H]- 438.11703 193.2
[M]+ 417.14181 195.4
[M]- 417.14291 195.4
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.