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]+ 347.112536 177.1
[M+Na]+ 369.094478 182.1
[M-H]- 345.097984 182.4
[M+NH4]+ 364.139083 185.7
[M+K]+ 385.068418 180.0
[M+H-H2O]+ 329.102520 168.8
[M+HCOO]- 391.103461 190.6
[M+CH3COO]- 405.119111 203.8
[M+Na-2H]- 367.079926 177.3
[M]+ 346.10471142 174.9
[M]- 346.10580858 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.