CID 374982

Nsc653811

Structural Information

Molecular Formula
C14H17N6O4P
SMILES
C1=CC=C(C=C1)C(OCCN2C=NC3=C(N=C(N=C32)N)N)P(=O)(O)O
InChI
InChI=1S/C14H17N6O4P/c15-11-10-12(19-14(16)18-11)20(8-17-10)6-7-24-13(25(21,22)23)9-4-2-1-3-5-9/h1-5,8,13H,6-7H2,(H2,21,22,23)(H4,15,16,18,19)
InChIKey
BMKRRDOLNYLTAX-UHFFFAOYSA-N
Compound name
[2-(2,6-diaminopurin-9-yl)ethoxy-phenylmethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.1049 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.11218 180.9
[M+Na]+ 387.09412 187.6
[M-H]- 363.09762 180.0
[M+NH4]+ 382.13872 188.3
[M+K]+ 403.06806 183.9
[M+H-H2O]+ 347.10216 169.0
[M+HCOO]- 409.10310 202.5
[M+CH3COO]- 423.11875 214.7
[M+Na-2H]- 385.07957 183.0
[M]+ 364.10435 181.1
[M]- 364.10545 181.1
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.