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]+ 445.16188 211.2
[M+Na]+ 467.14382 223.2
[M-H]- 443.14732 215.6
[M+NH4]+ 462.18842 214.9
[M+K]+ 483.11776 214.7
[M+H-H2O]+ 427.15186 198.4
[M+HCOO]- 489.15280 223.4
[M+CH3COO]- 503.16845 218.6
[M+Na-2H]- 465.12927 211.7
[M]+ 444.15405 215.5
[M]- 444.15515 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.