CID 193088

Tyramine glucuronide

Structural Information

Molecular Formula
C14H19NO7
SMILES
C1=CC(=CC=C1CCN)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C14H19NO7/c15-6-5-7-1-3-8(4-2-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14,16-18H,5-6,15H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1
InChIKey
AQKVISOBVPVACA-BYNIDDHOSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[4-(2-aminoethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

2
Patents

313.11615 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.12343 169.8
[M+Na]+ 336.10537 174.4
[M-H]- 312.10887 171.3
[M+NH4]+ 331.14997 179.6
[M+K]+ 352.07931 173.0
[M+H-H2O]+ 296.11341 162.6
[M+HCOO]- 358.11435 183.6
[M+CH3COO]- 372.13000 200.7
[M+Na-2H]- 334.09082 169.0
[M]+ 313.11560 167.1
[M]- 313.11670 167.1
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