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

literature stripe

Patent stripe

patents stripe