CID 486185

[(3ar,4r,6r,6ar)-4-(4-amino-2-oxo-pyrimidin-1-yl)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid

Structural Information

Molecular Formula
C16H18N3O8P
SMILES
C1=CC=C(C=C1)C2(O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=CC(=NC4=O)N)CO)P(=O)(O)O
InChI
InChI=1S/C16H18N3O8P/c17-11-6-7-19(15(21)18-11)14-13-12(10(8-20)25-14)26-16(27-13,28(22,23)24)9-4-2-1-3-5-9/h1-7,10,12-14,20H,8H2,(H2,17,18,21)(H2,22,23,24)/t10-,12-,13-,14-,16?/m1/s1
InChIKey
CFVZLHRUXDAHLI-BTVNHDEBSA-N
Compound name
[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.08316 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.09044 189.2
[M+Na]+ 434.07238 195.5
[M-H]- 410.07588 194.8
[M+NH4]+ 429.11698 196.7
[M+K]+ 450.04632 196.5
[M+H-H2O]+ 394.08042 180.8
[M+HCOO]- 456.08136 206.1
[M+CH3COO]- 470.09701 217.3
[M+Na-2H]- 432.05783 189.8
[M]+ 411.08261 190.5
[M]- 411.08371 190.5
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.