CID 24862077

2-phenylethanol glucuronide

Structural Information

Molecular Formula
C14H18O7
SMILES
C1=CC=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C14H18O7/c15-9-10(16)12(13(18)19)21-14(11(9)17)20-7-6-8-4-2-1-3-5-8/h1-5,9-12,14-17H,6-7H2,(H,18,19)/t9-,10-,11+,12-,14+/m0/s1
InChIKey
HIXLLXLCNONZRH-BYNIDDHOSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

298.10526 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.11254 164.9
[M+Na]+ 321.09448 169.6
[M-H]- 297.09798 166.7
[M+NH4]+ 316.13908 175.8
[M+K]+ 337.06842 168.3
[M+H-H2O]+ 281.10252 158.0
[M+HCOO]- 343.10346 178.5
[M+CH3COO]- 357.11911 194.0
[M+Na-2H]- 319.07993 165.5
[M]+ 298.10471 163.5
[M]- 298.10581 163.5
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

patents stripe