Phenobarbital-o-glucuronide (C18H20N2O10)

Structural Information

Molecular Formula

SMILES

CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C18H20N2O10/c1-2-18(15(26)19-17(28)20-16(18)27)7-3-5-8(6-4-7)29-14-11(23)9(21)10(22)12(30-14)13(24)25/h3-6,9-12,14,21-23H,2H2,1H3,(H,24,25)(H2,19,20,26,27,28)/t9-,10-,11+,12-,14?/m0/s1

InChIKey

RQTUXVFRLKPUJG-ZAOAHOKWSA-N

Compound name

(2S,3S,4S,5R)-6-[4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)phenoxy]-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]+	425.119076	194.6
[M+Na]+	447.101018	199.1
[M-H]-	423.104524	194.5
[M+NH4]+	442.145623	197.8
[M+K]+	463.074958	197.2
[M+H-H2O]+	407.109060	186.5
[M+HCOO]-	469.110001	198.8
[M+CH3COO]-	483.125651	217.4
[M+Na-2H]-	445.086466	191.6
[M]+	424.11125142	190.1
[M]-	424.11234858	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.119076

194.6

[M+Na]+

447.101018

199.1

[M-H]-

423.104524

194.5

[M+NH4]+

442.145623

197.8

[M+K]+

463.074958

197.2

[M+H-H2O]+

407.109060

186.5

[M+HCOO]-

469.110001

198.8

[M+CH3COO]-

483.125651

217.4

[M+Na-2H]-

445.086466

191.6

[M]+

424.11125142

190.1

[M]-

424.11234858

190.1

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

Phenobarbital-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe