CID 169502082

Phenobarbitone-n-glucoside

Structural Information

Molecular Formula
C18H20N2O9
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

408.11688 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.12416 192.0
[M+Na]+ 431.10610 197.4
[M-H]- 407.10960 193.4
[M+NH4]+ 426.15070 196.7
[M+K]+ 447.08004 195.3
[M+H-H2O]+ 391.11414 183.9
[M+HCOO]- 453.11508 197.6
[M+CH3COO]- 467.13073 216.4
[M+Na-2H]- 429.09155 189.0
[M]+ 408.11633 187.7
[M]- 408.11743 187.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.