Phenobarbitone-n-glucoside (C18H20N2O9)

Structural Information

Molecular Formula

SMILES

CCC1(C(=O)NC(=O)N(C1=O)C2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CC=CC=C3

InChI

InChI=1S/C18H20N2O9/c1-2-18(8-6-4-3-5-7-8)15(26)19-17(28)20(16(18)27)13-11(23)9(21)10(22)12(29-13)14(24)25/h3-7,9-13,21-23H,2H2,1H3,(H,24,25)(H,19,26,28)/t9-,10-,11+,12-,13?,18?/m0/s1

InChIKey

QMKGHGCGTFFYNT-BJUOLHJISA-N

Compound name

(2S,3S,4S,5R)-6-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)-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]+	409.124156	192.0
[M+Na]+	431.106098	197.4
[M-H]-	407.109604	193.4
[M+NH4]+	426.150703	196.7
[M+K]+	447.080038	195.3
[M+H-H2O]+	391.114140	183.9
[M+HCOO]-	453.115081	197.6
[M+CH3COO]-	467.130731	216.4
[M+Na-2H]-	429.091546	189.0
[M]+	408.11633142	187.7
[M]-	408.11742858	187.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.124156

192.0

[M+Na]+

431.106098

197.4

[M-H]-

407.109604

193.4

[M+NH4]+

426.150703

196.7

[M+K]+

447.080038

195.3

[M+H-H2O]+

391.114140

183.9

[M+HCOO]-

453.115081

197.6

[M+CH3COO]-

467.130731

216.4

[M+Na-2H]-

429.091546

189.0

[M]+

408.11633142

187.7

[M]-

408.11742858

187.7

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

Phenobarbitone-n-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe