CID 5481466

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

Structural Information

Molecular Formula
C12H18N5O4P
SMILES
C[C@H](CN1C=NC2=C(N=CN=C21)NCC=C)OCP(=O)(O)O
InChI
InChI=1S/C12H18N5O4P/c1-3-4-13-11-10-12(15-6-14-11)17(7-16-10)5-9(2)21-8-22(18,19)20/h3,6-7,9H,1,4-5,8H2,2H3,(H,13,14,15)(H2,18,19,20)/t9-/m1/s1
InChIKey
XLBSEOVBVPOOPU-SECBINFHSA-N
Compound name
[(2R)-1-[6-(prop-2-enylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.10965 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.11693 175.7
[M+Na]+ 350.09887 182.6
[M-H]- 326.10237 171.7
[M+NH4]+ 345.14347 185.7
[M+K]+ 366.07281 179.6
[M+H-H2O]+ 310.10691 164.7
[M+HCOO]- 372.10785 197.1
[M+CH3COO]- 386.12350 205.9
[M+Na-2H]- 348.08432 178.1
[M]+ 327.10910 179.4
[M]- 327.11020 179.4
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.