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
1
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]+ 391.10238 184.6
[M+Na]+ 413.08432 188.5
[M-H]- 389.08782 189.7
[M+NH4]+ 408.12892 190.9
[M+K]+ 429.05826 188.0
[M+H-H2O]+ 373.09236 175.8
[M+HCOO]- 435.09330 197.2
[M+CH3COO]- 449.10895 211.5
[M+Na-2H]- 411.06977 183.6
[M]+ 390.09455 184.2
[M]- 390.09565 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.