CID 3064961

106087-39-2

Structural Information

Molecular Formula
C21H27N7O3
SMILES
CCN1C2=NC3C(N2CC(=N1)C4=CC=CC=C4)C(=O)N(C(=O)N3C)CN5CCOCC5
InChI
InChI=1S/C21H27N7O3/c1-3-28-20-22-18-17(26(20)13-16(23-28)15-7-5-4-6-8-15)19(29)27(21(30)24(18)2)14-25-9-11-31-12-10-25/h4-8,17-18H,3,9-14H2,1-2H3
InChIKey
VUFAQCJXMZHAQM-UHFFFAOYSA-N
Compound name
1-ethyl-9-methyl-7-(morpholin-4-ylmethyl)-3-phenyl-5a,9a-dihydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.21753 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.22481 213.1
[M+Na]+ 448.20675 219.7
[M-H]- 424.21025 214.8
[M+NH4]+ 443.25135 215.0
[M+K]+ 464.18069 213.1
[M+H-H2O]+ 408.21479 198.7
[M+HCOO]- 470.21573 216.2
[M+CH3COO]- 484.23138 217.6
[M+Na-2H]- 446.19220 208.7
[M]+ 425.21698 209.4
[M]- 425.21808 209.4
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.