CID 54264794

4-biphenylyl glucuronide

Structural Information

Molecular Formula
C18H18O7
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C18H18O7/c19-13-14(20)16(17(22)23)25-18(15(13)21)24-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-16,18-21H,(H,22,23)/t13-,14-,15+,16-,18?/m0/s1
InChIKey
RFZQPUBFBMWPMZ-PDHYLSHYSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.10526 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.11254 177.1
[M+Na]+ 369.09448 182.1
[M-H]- 345.09798 182.4
[M+NH4]+ 364.13908 185.7
[M+K]+ 385.06842 180.0
[M+H-H2O]+ 329.10252 168.8
[M+HCOO]- 391.10346 190.6
[M+CH3COO]- 405.11911 203.8
[M+Na-2H]- 367.07993 177.3
[M]+ 346.10471 174.9
[M]- 346.10581 174.9
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.