CID 135409018

Nsc653419

Structural Information

Molecular Formula
C20H28N10O2
SMILES
C1=NC2=C(C(=O)N1)N=NN2CCCCCCCCCCCCN3C4=C(C(=O)NC=N4)N=N3
InChI
InChI=1S/C20H28N10O2/c31-19-15-17(21-13-23-19)29(27-25-15)11-9-7-5-3-1-2-4-6-8-10-12-30-18-16(26-28-30)20(32)24-14-22-18/h13-14H,1-12H2,(H,21,23,31)(H,22,24,32)
InChIKey
VDKAOKMNJKYDBM-UHFFFAOYSA-N
Compound name
3-[12-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)dodecyl]-6H-triazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.2397 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.24698 207.3
[M+Na]+ 463.22892 218.0
[M-H]- 439.23242 202.6
[M+NH4]+ 458.27352 207.8
[M+K]+ 479.20286 207.7
[M+H-H2O]+ 423.23696 194.8
[M+HCOO]- 485.23790 217.1
[M+CH3COO]- 499.25355 212.3
[M+Na-2H]- 461.21437 208.8
[M]+ 440.23915 213.6
[M]- 440.24025 213.6
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.