CID 169501932

Naproxen-o-glucuronide

Structural Information

Molecular Formula
C23H28O6
SMILES
C[C@H]1[C@@H]([C@H](OC([C@@H]1C)OC(=O)[C@@H](C)C2=CC3=C(C=C2)C=C(C=C3)OC)C(=O)O)C
InChI
InChI=1S/C23H28O6/c1-12-13(2)20(21(24)25)28-23(14(12)3)29-22(26)15(4)16-6-7-18-11-19(27-5)9-8-17(18)10-16/h6-15,20,23H,1-5H3,(H,24,25)/t12-,13-,14+,15-,20-,23?/m0/s1
InChIKey
JPEWXHCASWOSRA-LQLJUYLHSA-N
Compound name
(2S,3S,4S,5R)-6-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy-3,4,5-trimethyloxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

400.1886 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.19588 194.9
[M+Na]+ 423.17782 199.9
[M-H]- 399.18132 201.3
[M+NH4]+ 418.22242 204.9
[M+K]+ 439.15176 199.0
[M+H-H2O]+ 383.18586 186.8
[M+HCOO]- 445.18680 207.5
[M+CH3COO]- 459.20245 226.3
[M+Na-2H]- 421.16327 191.6
[M]+ 400.18805 198.1
[M]- 400.18915 198.1
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.