PubChemLite - Dopamine glucuronide (C14H19NO8)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	330.11833	172.7
[M+Na]+	352.10027	177.4
[M-H]-	328.10377	173.1
[M+NH4]+	347.14487	181.3
[M+K]+	368.07421	176.1
[M+H-H2O]+	312.10831	165.5
[M+HCOO]-	374.10925	185.0
[M+CH3COO]-	388.12490	202.9
[M+Na-2H]-	350.08572	170.9
[M]+	329.11050	170.1
[M]-	329.11160	170.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.11833

172.7

[M+Na]+

352.10027

177.4

[M-H]-

328.10377

173.1

[M+NH4]+

347.14487

181.3

[M+K]+

368.07421

176.1

[M+H-H2O]+

312.10831

165.5

[M+HCOO]-

374.10925

185.0

[M+CH3COO]-

388.12490

202.9

[M+Na-2H]-

350.08572

170.9

[M]+

329.11050

170.1

[M]-

329.11160

170.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Dopamine glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe