CID 135508865

[(2s,4s)-4-(2-amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-[1,3]dioxolan-2-ylmethyl]-phosphonic acid

Structural Information

Molecular Formula
C10H14N5O6P
SMILES
C1[C@@H](O[C@H](O1)CP(=O)(O)O)CN2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C10H14N5O6P/c11-10-13-8-7(9(16)14-10)12-4-15(8)1-5-2-20-6(21-5)3-22(17,18)19/h4-6H,1-3H2,(H2,17,18,19)(H3,11,13,14,16)/t5-,6-/m0/s1
InChIKey
SWBWXDOCWMAWQC-WDSKDSINSA-N
Compound name
[(2S,4S)-4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-1,3-dioxolan-2-yl]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

331.06818 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.07546 172.4
[M+Na]+ 354.05740 180.2
[M-H]- 330.06090 172.1
[M+NH4]+ 349.10200 180.3
[M+K]+ 370.03134 179.4
[M+H-H2O]+ 314.06544 162.6
[M+HCOO]- 376.06638 190.8
[M+CH3COO]- 390.08203 201.8
[M+Na-2H]- 352.04285 172.7
[M]+ 331.06763 173.2
[M]- 331.06873 173.2
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