CID 15956447

(z)-4-(9-benzylpurin-8-yl)-2-hydroxy-4-oxo-but-2-enoic acid

Structural Information

Molecular Formula
C16H12N4O4
SMILES
C1=CC=C(C=C1)CN2C3=NC=NC=C3N=C2/C(=C/C(=O)C(=O)O)/O
InChI
InChI=1S/C16H12N4O4/c21-12(6-13(22)16(23)24)15-19-11-7-17-9-18-14(11)20(15)8-10-4-2-1-3-5-10/h1-7,9,21H,8H2,(H,23,24)/b12-6-
InChIKey
HUGOAHZZOTZKJP-SDQBBNPISA-N
Compound name
(Z)-4-(9-benzylpurin-8-yl)-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

324.08585 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.09313 172.1
[M+Na]+ 347.07507 180.3
[M-H]- 323.07857 172.8
[M+NH4]+ 342.11967 181.5
[M+K]+ 363.04901 175.2
[M+H-H2O]+ 307.08311 162.5
[M+HCOO]- 369.08405 187.7
[M+CH3COO]- 383.09970 202.0
[M+Na-2H]- 345.06052 175.0
[M]+ 324.08530 173.6
[M]- 324.08640 173.6
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.