CID 3082490

Dopamine glucuronide

Structural Information

Molecular Formula
C14H19NO8
SMILES
C1=CC(=C(C=C1CCN)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C14H19NO8/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
InChIKey
CQASRCDNLNMIJY-BYNIDDHOSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[4-(2-aminoethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

20
Patents

329.11105 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11833 173.4
[M+Na]+ 352.10027 180.5
[M+NH4]+ 347.14487 176.1
[M+K]+ 368.07421 180.2
[M-H]- 328.10377 173.4
[M+Na-2H]- 350.08572 172.6
[M]+ 329.11050 173.7
[M]- 329.11160 173.7
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