CID 101623935

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

Molecular Formula
C18H22N2O9
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.13254 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.13982 193.8
[M+Na]+ 433.12176 199.1
[M-H]- 409.12526 195.0
[M+NH4]+ 428.16636 198.5
[M+K]+ 449.09570 196.9
[M+H-H2O]+ 393.12980 185.2
[M+HCOO]- 455.13074 200.1
[M+CH3COO]- 469.14639 215.8
[M+Na-2H]- 431.10721 191.8
[M]+ 410.13199 190.7
[M]- 410.13309 190.7
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

No patent data available for this compound.