CID 3064808

Brn 5676994

Structural Information

Molecular Formula
C24H22N6O4
SMILES
CCOC(=O)CN1C(=O)C2=C(N=C3N2CC(=NN3C4=CC=CC=C4)C5=CC=CC=C5)N(C1=O)C
InChI
InChI=1S/C24H22N6O4/c1-3-34-19(31)15-29-22(32)20-21(27(2)24(29)33)25-23-28(20)14-18(16-10-6-4-7-11-16)26-30(23)17-12-8-5-9-13-17/h4-13H,3,14-15H2,1-2H3
InChIKey
VTRHKPCBBMLRMB-UHFFFAOYSA-N
Compound name
ethyl 2-(9-methyl-6,8-dioxo-1,3-diphenyl-4H-purino[8,7-c][1,2,4]triazin-7-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.17026 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.17754 214.3
[M+Na]+ 481.15948 225.5
[M-H]- 457.16298 219.4
[M+NH4]+ 476.20408 217.9
[M+K]+ 497.13342 217.4
[M+H-H2O]+ 441.16752 200.6
[M+HCOO]- 503.16846 227.6
[M+CH3COO]- 517.18411 221.7
[M+Na-2H]- 479.14493 215.4
[M]+ 458.16971 219.9
[M]- 458.17081 219.9
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.