CID 3064962

106087-41-6

Structural Information

Molecular Formula
C22H34N8O2
SMILES
CC1C(=NN(C2=NC3=C(N12)C(=O)N(C(=O)N3C)CN4CCCCC4)CN5CCCCC5)C
InChI
InChI=1S/C22H34N8O2/c1-16-17(2)30-18-19(23-21(30)29(24-16)15-27-12-8-5-9-13-27)25(3)22(32)28(20(18)31)14-26-10-6-4-7-11-26/h17H,4-15H2,1-3H3
InChIKey
VPMZMKMNSBNKMO-UHFFFAOYSA-N
Compound name
3,4,9-trimethyl-1,7-bis(piperidin-1-ylmethyl)-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

442.2805 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.28778 221.2
[M+Na]+ 465.26972 229.1
[M-H]- 441.27322 221.5
[M+NH4]+ 460.31432 222.9
[M+K]+ 481.24366 220.0
[M+H-H2O]+ 425.27776 206.3
[M+HCOO]- 487.27870 224.5
[M+CH3COO]- 501.29435 225.0
[M+Na-2H]- 463.25517 216.1
[M]+ 442.27995 218.0
[M]- 442.28105 218.0
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.