CID 490655

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

Structural Information

Molecular Formula
C18H20N4O7
SMILES
CC(=O)N1C(=O)C=C(N2C1=NN=C2[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C3=CC=CC=C3
InChI
InChI=1S/C18H20N4O7/c1-9(24)21-13(26)7-11(10-5-3-2-4-6-10)22-17(19-20-18(21)22)16(29)15(28)14(27)12(25)8-23/h2-7,12,14-16,23,25,27-29H,8H2,1H3/t12-,14-,15+,16-/m1/s1
InChIKey
WPBLUJZNXUBHLQ-DMRZNYOFSA-N
Compound name
8-acetyl-3-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-5-phenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.1332 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.14048 188.3
[M+Na]+ 427.12242 194.0
[M-H]- 403.12592 185.9
[M+NH4]+ 422.16702 192.5
[M+K]+ 443.09636 191.0
[M+H-H2O]+ 387.13046 179.9
[M+HCOO]- 449.13140 197.1
[M+CH3COO]- 463.14705 214.2
[M+Na-2H]- 425.10787 186.2
[M]+ 404.13265 189.8
[M]- 404.13375 189.8
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.