CID 490654

8-acetyl-5-phenyl-3-[(1r,2r,3s)-1,2,3,4-tetrahydroxybutyl]-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

Structural Information

Molecular Formula
C17H18N4O6
SMILES
CC(=O)N1C(=O)C=C(N2C1=NN=C2[C@H]([C@H]([C@H](CO)O)O)O)C3=CC=CC=C3
InChI
InChI=1S/C17H18N4O6/c1-9(23)20-13(25)7-11(10-5-3-2-4-6-10)21-16(18-19-17(20)21)15(27)14(26)12(24)8-22/h2-7,12,14-15,22,24,26-27H,8H2,1H3/t12-,14-,15-/m0/s1
InChIKey
OWBWBQYXXZWWIS-QEJZJMRPSA-N
Compound name
8-acetyl-5-phenyl-3-[(1R,2R,3S)-1,2,3,4-tetrahydroxybutyl]-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.12262 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.12990 182.8
[M+Na]+ 397.11184 190.2
[M-H]- 373.11534 181.7
[M+NH4]+ 392.15644 189.2
[M+K]+ 413.08578 186.4
[M+H-H2O]+ 357.11988 174.2
[M+HCOO]- 419.12082 194.2
[M+CH3COO]- 433.13647 209.8
[M+Na-2H]- 395.09729 182.3
[M]+ 374.12207 184.9
[M]- 374.12317 184.9
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.