CID 3064807

Brn 5672094

Structural Information

Molecular Formula
C20H22N6O4
SMILES
CCN1C2=NC3=C(N2CC(=N1)C4=CC=CC=C4)C(=O)N(C(=O)N3C)CC(=O)OCC
InChI
InChI=1S/C20H22N6O4/c1-4-26-19-21-17-16(24(19)11-14(22-26)13-9-7-6-8-10-13)18(28)25(20(29)23(17)3)12-15(27)30-5-2/h6-10H,4-5,11-12H2,1-3H3
InChIKey
YQIPZRKYFGZWER-UHFFFAOYSA-N
Compound name
ethyl 2-(1-ethyl-9-methyl-6,8-dioxo-3-phenyl-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

410.17026 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.17754 202.3
[M+Na]+ 433.15948 214.4
[M-H]- 409.16298 204.5
[M+NH4]+ 428.20408 208.7
[M+K]+ 449.13342 207.6
[M+H-H2O]+ 393.16752 190.5
[M+HCOO]- 455.16846 216.1
[M+CH3COO]- 469.18411 210.7
[M+Na-2H]- 431.14493 203.3
[M]+ 410.16971 209.6
[M]- 410.17081 209.6
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.