CID 486187

[(4r,6r,6ar)-6-(hydroxymethyl)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid

Structural Information

Molecular Formula
C17H19N2O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C3[C@@H]([C@H](O2)CO)OC(O3)(C4=CC=CC=C4)P(=O)(O)O
InChI
InChI=1S/C17H19N2O9P/c1-9-7-19(16(22)18-14(9)21)15-13-12(11(8-20)26-15)27-17(28-13,29(23,24)25)10-5-3-2-4-6-10/h2-7,11-13,15,20H,8H2,1H3,(H,18,21,22)(H2,23,24,25)/t11-,12-,13?,15-,17?/m1/s1
InChIKey
LQKWVOPYMGBYJT-LJICOCODSA-N
Compound name
[(4R,6R,6aR)-6-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-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

426.08282 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.09010 192.4
[M+Na]+ 449.07204 199.4
[M-H]- 425.07554 197.4
[M+NH4]+ 444.11664 199.3
[M+K]+ 465.04598 200.1
[M+H-H2O]+ 409.08008 184.7
[M+HCOO]- 471.08102 207.3
[M+CH3COO]- 485.09667 216.5
[M+Na-2H]- 447.05749 192.0
[M]+ 426.08227 195.0
[M]- 426.08337 195.0
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.