CID 5481468

[(1r)-2-[2-(dimethylamino)-6-(ethylamino)purin-9-yl]-1-methyl-ethoxy]methylphosphonic acid

Structural Information

Molecular Formula
C13H23N6O4P
SMILES
CCNC1=C2C(=NC(=N1)N(C)C)N(C=N2)C[C@@H](C)OCP(=O)(O)O
InChI
InChI=1S/C13H23N6O4P/c1-5-14-11-10-12(17-13(16-11)18(3)4)19(7-15-10)6-9(2)23-8-24(20,21)22/h7,9H,5-6,8H2,1-4H3,(H,14,16,17)(H2,20,21,22)/t9-/m1/s1
InChIKey
YQUVMTBTRRGDBB-SECBINFHSA-N
Compound name
[(2R)-1-[2-(dimethylamino)-6-(ethylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.15186 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.15914 183.5
[M+Na]+ 381.14108 189.8
[M-H]- 357.14458 181.4
[M+NH4]+ 376.18568 193.0
[M+K]+ 397.11502 188.8
[M+H-H2O]+ 341.14912 172.3
[M+HCOO]- 403.15006 206.1
[M+CH3COO]- 417.16571 219.5
[M+Na-2H]- 379.12653 185.1
[M]+ 358.15131 189.3
[M]- 358.15241 189.3
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.