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

literature stripe

Patent stripe

patents stripe