CID 6474552

Schembl9294993

Structural Information

Molecular Formula
C10H14N5O5P
SMILES
C1=NC(=C2C(=N1)N(C=N2)OCC(CO)/C=C/P(=O)(O)O)N
InChI
InChI=1S/C10H14N5O5P/c11-9-8-10(13-5-12-9)15(6-14-8)20-4-7(3-16)1-2-21(17,18)19/h1-2,5-7,16H,3-4H2,(H2,11,12,13)(H2,17,18,19)/b2-1+
InChIKey
LUWZZIXDMGEBOM-OWOJBTEDSA-N
Compound name
[(E)-3-[(6-aminopurin-9-yl)oxymethyl]-4-hydroxybut-1-enyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

315.07324 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.08052 169.6
[M+Na]+ 338.06246 176.7
[M-H]- 314.06596 164.2
[M+NH4]+ 333.10706 179.1
[M+K]+ 354.03640 173.8
[M+H-H2O]+ 298.07050 159.2
[M+HCOO]- 360.07144 189.8
[M+CH3COO]- 374.08709 199.1
[M+Na-2H]- 336.04791 171.8
[M]+ 315.07269 171.1
[M]- 315.07379 171.1
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