CID 486186

[(3ar,4r,6r,6ar)-4-(2,4-dioxopyrimidin-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
C16H17N2O9P
SMILES
C1=CC=C(C=C1)C2(O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=CC(=O)NC4=O)CO)P(=O)(O)O
InChI
InChI=1S/C16H17N2O9P/c19-8-10-12-13(14(25-10)18-7-6-11(20)17-15(18)21)27-16(26-12,28(22,23)24)9-4-2-1-3-5-9/h1-7,10,12-14,19H,8H2,(H,17,20,21)(H2,22,23,24)/t10-,12-,13-,14-,16?/m1/s1
InChIKey
OKUUSHJRFGJSML-BTVNHDEBSA-N
Compound name
[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-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

412.06717 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.07445 187.1
[M+Na]+ 435.05639 193.9
[M-H]- 411.05989 192.0
[M+NH4]+ 430.10099 194.4
[M+K]+ 451.03033 194.7
[M+H-H2O]+ 395.06443 179.3
[M+HCOO]- 457.06537 202.5
[M+CH3COO]- 471.08102 212.2
[M+Na-2H]- 433.04184 187.9
[M]+ 412.06662 189.0
[M]- 412.06772 189.0
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.