CID 3064809

Brn 5675856

Structural Information

Molecular Formula
C25H24N6O4
SMILES
CCOC(=O)CN1C(=O)C2=C(N=C3N2C(C(=NN3C4=CC=CC=C4)C5=CC=CC=C5)C)N(C1=O)C
InChI
InChI=1S/C25H24N6O4/c1-4-35-19(32)15-29-23(33)21-22(28(3)25(29)34)26-24-30(21)16(2)20(17-11-7-5-8-12-17)27-31(24)18-13-9-6-10-14-18/h5-14,16H,4,15H2,1-3H3
InChIKey
SLPMDZDYRDKOGS-UHFFFAOYSA-N
Compound name
ethyl 2-(4,9-dimethyl-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

472.1859 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.19318 219.9
[M+Na]+ 495.17512 231.4
[M-H]- 471.17862 225.2
[M+NH4]+ 490.21972 223.2
[M+K]+ 511.14906 223.2
[M+H-H2O]+ 455.18316 206.3
[M+HCOO]- 517.18410 232.8
[M+CH3COO]- 531.19975 227.1
[M+Na-2H]- 493.16057 219.7
[M]+ 472.18535 226.2
[M]- 472.18645 226.2
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.