CID 6453558

3-phenoxybenzoic acid glucuronide

Structural Information

Molecular Formula
C19H18O9
SMILES
C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C19H18O9/c20-13-14(21)16(17(23)24)27-19(15(13)22)28-18(25)10-5-4-8-12(9-10)26-11-6-2-1-3-7-11/h1-9,13-16,19-22H,(H,23,24)/t13-,14-,15+,16-,19-/m0/s1
InChIKey
AREJRLCRWVGGGN-NAHJCDBISA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-phenoxybenzoyl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

390.0951 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.102376 184.6
[M+Na]+ 413.084318 188.5
[M-H]- 389.087824 189.7
[M+NH4]+ 408.128923 190.9
[M+K]+ 429.058258 188.0
[M+H-H2O]+ 373.092360 175.8
[M+HCOO]- 435.093301 197.2
[M+CH3COO]- 449.108951 211.5
[M+Na-2H]- 411.069766 183.6
[M]+ 390.09455142 184.2
[M]- 390.09564858 184.2
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.