CID 3064810

Brn 5671102

Structural Information

Molecular Formula
C23H20N6O4
SMILES
CC1C(=NN(C2=NC3=C(N12)C(=O)N(C(=O)N3C)CC(=O)O)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C23H20N6O4/c1-14-18(15-9-5-3-6-10-15)25-29(16-11-7-4-8-12-16)22-24-20-19(28(14)22)21(32)27(13-17(30)31)23(33)26(20)2/h3-12,14H,13H2,1-2H3,(H,30,31)
InChIKey
QQPHCQAOKOVAPZ-UHFFFAOYSA-N
Compound name
2-(4,9-dimethyl-6,8-dioxo-1,3-diphenyl-4H-purino[8,7-c][1,2,4]triazin-7-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.1546 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.161876 211.2
[M+Na]+ 467.143818 223.2
[M-H]- 443.147324 215.6
[M+NH4]+ 462.188423 214.9
[M+K]+ 483.117758 214.7
[M+H-H2O]+ 427.151860 198.4
[M+HCOO]- 489.152801 223.4
[M+CH3COO]- 503.168451 218.6
[M+Na-2H]- 465.129266 211.7
[M]+ 444.15405142 215.5
[M]- 444.15514858 215.5
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.