CID 15956448

(z)-4-(1,9-dibenzyl-6-oxo-purin-8-yl)-2-hydroxy-4-oxo-but-2-enoic acid

Structural Information

Molecular Formula
C23H18N4O5
SMILES
C1=CC=C(C=C1)CN2C=NC3=C(C2=O)N=C(N3CC4=CC=CC=C4)/C(=C/C(=O)C(=O)O)/O
InChI
InChI=1S/C23H18N4O5/c28-17(11-18(29)23(31)32)20-25-19-21(27(20)13-16-9-5-2-6-10-16)24-14-26(22(19)30)12-15-7-3-1-4-8-15/h1-11,14,28H,12-13H2,(H,31,32)/b17-11-
InChIKey
ZVBKHUWSOZUUOF-BOPFTXTBSA-N
Compound name
(Z)-4-(1,9-dibenzyl-6-oxopurin-8-yl)-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

430.12772 Da
Monoisotopic Mass

2.6
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

patents stripe