CID 169437917

O-desmethylnaproxen acyl glucuronide

Structural Information

Molecular Formula
C19H20O9
SMILES
CC(C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C19H20O9/c1-8(9-2-3-11-7-12(20)5-4-10(11)6-9)18(26)28-19-15(23)13(21)14(22)16(27-19)17(24)25/h2-8,13-16,19-23H,1H3,(H,24,25)/t8?,13-,14-,15+,16-,19?/m0/s1
InChIKey
WKYUVCYFVJKWHF-FVNSOWSRSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(6-hydroxynaphthalen-2-yl)propanoyloxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

392.11072 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.11800 185.3
[M+Na]+ 415.09994 189.4
[M-H]- 391.10344 186.8
[M+NH4]+ 410.14454 192.4
[M+K]+ 431.07388 189.0
[M+H-H2O]+ 375.10798 178.1
[M+HCOO]- 437.10892 193.6
[M+CH3COO]- 451.12457 214.0
[M+Na-2H]- 413.08539 183.1
[M]+ 392.11017 184.5
[M]- 392.11127 184.5
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.