CID 476075

2-[6-(2-dimethylaminoethylamino)purin-9-yl]ethoxymethylphosphonic acid

Structural Information

Molecular Formula
C12H21N6O4P
SMILES
CN(C)CCNC1=C2C(=NC=N1)N(C=N2)CCOCP(=O)(O)O
InChI
InChI=1S/C12H21N6O4P/c1-17(2)4-3-13-11-10-12(15-7-14-11)18(8-16-10)5-6-22-9-23(19,20)21/h7-8H,3-6,9H2,1-2H3,(H,13,14,15)(H2,19,20,21)
InChIKey
HSZUUPJFRBMTBU-UHFFFAOYSA-N
Compound name
2-[6-[2-(dimethylamino)ethylamino]purin-9-yl]ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.1362 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.14348 177.7
[M+Na]+ 367.12542 183.8
[M-H]- 343.12892 175.2
[M+NH4]+ 362.17002 187.5
[M+K]+ 383.09936 182.4
[M+H-H2O]+ 327.13346 166.1
[M+HCOO]- 389.13440 201.6
[M+CH3COO]- 403.15005 214.3
[M+Na-2H]- 365.11087 181.6
[M]+ 344.13565 183.3
[M]- 344.13675 183.3
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.