CID 6474312

Schembl9295200

Structural Information

Molecular Formula
C9H12N5O4P
SMILES
C1=NC(=C2C(=N1)N(C=N2)OCC/C=C\P(=O)(O)O)N
InChI
InChI=1S/C9H12N5O4P/c10-8-7-9(12-5-11-8)14(6-13-7)18-3-1-2-4-19(15,16)17/h2,4-6H,1,3H2,(H2,10,11,12)(H2,15,16,17)/b4-2-
InChIKey
NDUZBIYAVVGZQH-RQOWECAXSA-N
Compound name
[(Z)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

285.06268 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.06996 162.7
[M+Na]+ 308.05190 171.5
[M-H]- 284.05540 158.7
[M+NH4]+ 303.09650 174.4
[M+K]+ 324.02584 168.2
[M+H-H2O]+ 268.05994 152.2
[M+HCOO]- 330.06088 185.6
[M+CH3COO]- 344.07653 195.0
[M+Na-2H]- 306.03735 166.6
[M]+ 285.06213 165.0
[M]- 285.06323 165.0
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.