5-ethyl-5-phenyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-diazinane-2,4,6-trione (C18H22N2O9)

Structural Information

Molecular Formula

SMILES

CCC1(C(=O)NC(=O)N(C1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=CC=CC=C3

InChI

InChI=1S/C18H22N2O9/c1-2-18(9-6-4-3-5-7-9)15(25)19-17(27)20(16(18)26)29-14-13(24)12(23)11(22)10(8-21)28-14/h3-7,10-14,21-24H,2,8H2,1H3,(H,19,25,27)/t10-,11-,12+,13-,14+,18?/m1/s1

InChIKey

MISUDTYYQXMZPY-YEEFVEODSA-N

Compound name

5-ethyl-5-phenyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-diazinane-2,4,6-trione

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]+	411.139816	193.8
[M+Na]+	433.121758	199.1
[M-H]-	409.125264	195.0
[M+NH4]+	428.166363	198.5
[M+K]+	449.095698	196.9
[M+H-H2O]+	393.129800	185.2
[M+HCOO]-	455.130741	200.1
[M+CH3COO]-	469.146391	215.8
[M+Na-2H]-	431.107206	191.8
[M]+	410.13199142	190.7
[M]-	410.13308858	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.139816

193.8

[M+Na]+

433.121758

199.1

[M-H]-

409.125264

195.0

[M+NH4]+

428.166363

198.5

[M+K]+

449.095698

196.9

[M+H-H2O]+

393.129800

185.2

[M+HCOO]-

455.130741

200.1

[M+CH3COO]-

469.146391

215.8

[M+Na-2H]-

431.107206

191.8

[M]+

410.13199142

190.7

[M]-

410.13308858

190.7

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

5-ethyl-5-phenyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-diazinane-2,4,6-trione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe