CID 5270768

Lb80335

Structural Information

Molecular Formula
C12H19N6O4P
SMILES
CCNC1=C2C(=NC(=N1)N)N(C=N2)CC3(CC3)OCP(=O)(O)O
InChI
InChI=1S/C12H19N6O4P/c1-2-14-9-8-10(17-11(13)16-9)18(6-15-8)5-12(3-4-12)22-7-23(19,20)21/h6H,2-5,7H2,1H3,(H2,19,20,21)(H3,13,14,16,17)
InChIKey
HEPRQSWZDRUNMA-UHFFFAOYSA-N
Compound name
[1-[[2-amino-6-(ethylamino)purin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

342.12054 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.12782 183.5
[M+Na]+ 365.10976 193.1
[M-H]- 341.11326 183.4
[M+NH4]+ 360.15436 190.1
[M+K]+ 381.08370 187.7
[M+H-H2O]+ 325.11780 174.2
[M+HCOO]- 387.11874 205.9
[M+CH3COO]- 401.13439 212.2
[M+Na-2H]- 363.09521 187.1
[M]+ 342.11999 188.7
[M]- 342.12109 188.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe