CID 15949472

(z)-4-(1,9-dibenzyl-6-oxo-purin-2-yl)-2-hydroxy-4-oxo-but-2-enoic acid

Structural Information

Molecular Formula
C23H18N4O5
SMILES
C1=CC=C(C=C1)CN2C=NC3=C2N=C(N(C3=O)CC4=CC=CC=C4)/C(=C/C(=O)C(=O)O)/O
InChI
InChI=1S/C23H18N4O5/c28-17(11-18(29)23(31)32)20-25-21-19(22(30)27(20)13-16-9-5-2-6-10-16)24-14-26(21)12-15-7-3-1-4-8-15/h1-11,14,28H,12-13H2,(H,31,32)/b17-11-
InChIKey
MDUDZTCCXOHZMJ-BOPFTXTBSA-N
Compound name
(Z)-4-(1,9-dibenzyl-6-oxopurin-2-yl)-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.12772 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.13500 199.7
[M+Na]+ 453.11694 207.2
[M-H]- 429.12044 203.6
[M+NH4]+ 448.16154 204.2
[M+K]+ 469.09088 200.6
[M+H-H2O]+ 413.12498 188.4
[M+HCOO]- 475.12592 214.1
[M+CH3COO]- 489.14157 223.0
[M+Na-2H]- 451.10239 200.0
[M]+ 430.12717 202.1
[M]- 430.12827 202.1
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

No patent data available for this compound.