CID 191195

Phenethylamine glucuronide

Structural Information

Molecular Formula
C14H19NO6
SMILES
C1=CC=C(C=C1)CCN[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C14H19NO6/c16-9-10(17)12(14(19)20)21-13(11(9)18)15-7-6-8-4-2-1-3-5-8/h1-5,9-13,15-18H,6-7H2,(H,19,20)/t9-,10-,11+,12-,13+/m0/s1
InChIKey
OYNLGXUYULDVEJ-IEECTRCBSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethylamino)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

297.12125 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.12853 166.6
[M+Na]+ 320.11047 170.6
[M-H]- 296.11397 168.3
[M+NH4]+ 315.15507 177.3
[M+K]+ 336.08441 168.6
[M+H-H2O]+ 280.11851 159.5
[M+HCOO]- 342.11945 181.0
[M+CH3COO]- 356.13510 197.2
[M+Na-2H]- 318.09592 167.4
[M]+ 297.12070 163.0
[M]- 297.12180 163.0
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

patents stripe