CID 135511260

Phosphonate deriv

Structural Information

Molecular Formula
C11H14N5O6P
SMILES
C1[C@H](C=C[C@H](O1)OCP(=O)(O)O)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C11H14N5O6P/c12-11-14-9-8(10(17)15-11)13-4-16(9)6-1-2-7(21-3-6)22-5-23(18,19)20/h1-2,4,6-7H,3,5H2,(H2,18,19,20)(H3,12,14,15,17)/t6-,7+/m0/s1
InChIKey
JYQCIFLHFBRICO-NKWVEPMBSA-N
Compound name
[(3S,6R)-3-(2-amino-6-oxo-1H-purin-9-yl)-3,6-dihydro-2H-pyran-6-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

343.06818 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.07546 174.8
[M+Na]+ 366.05740 182.5
[M-H]- 342.06090 173.5
[M+NH4]+ 361.10200 181.6
[M+K]+ 382.03134 180.2
[M+H-H2O]+ 326.06544 163.6
[M+HCOO]- 388.06638 193.1
[M+CH3COO]- 402.08203 204.4
[M+Na-2H]- 364.04285 177.0
[M]+ 343.06763 174.7
[M]- 343.06873 174.7
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

patents stripe