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]+ 473.193176 219.9
[M+Na]+ 495.175118 231.4
[M-H]- 471.178624 225.2
[M+NH4]+ 490.219723 223.2
[M+K]+ 511.149058 223.2
[M+H-H2O]+ 455.183160 206.3
[M+HCOO]- 517.184101 232.8
[M+CH3COO]- 531.199751 227.1
[M+Na-2H]- 493.160566 219.7
[M]+ 472.18535142 226.2
[M]- 472.18644858 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.