CID 9604869

(+)-cis-2,4(1h,3h)-pyrimidinedione, 1-[(2r,4r)-2-[[[(2r,4s)-4-(3-chlorophenyl)-2-oxido-1,3,2-dioxaphosphorinan-2-yl]oxy]methyl]-1,3-dioxolan-4-yl]-5-methyl-

Structural Information

Molecular Formula
C18H20ClN2O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CO[C@H](O2)CO[P@@]3(=O)OCC[C@H](O3)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C18H20ClN2O8P/c1-11-8-21(18(23)20-17(11)22)15-9-25-16(28-15)10-27-30(24)26-6-5-14(29-30)12-3-2-4-13(19)7-12/h2-4,7-8,14-16H,5-6,9-10H2,1H3,(H,20,22,23)/t14-,15+,16+,30+/m0/s1
InChIKey
MVOSECJZJNLUDE-FLEALPEZSA-N
Compound name
1-[(2R,4R)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]-1,3-dioxolan-4-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.06458 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.07186 202.2
[M+Na]+ 481.05380 209.8
[M-H]- 457.05730 212.7
[M+NH4]+ 476.09840 206.2
[M+K]+ 497.02774 210.7
[M+H-H2O]+ 441.06184 190.8
[M+HCOO]- 503.06278 215.1
[M+CH3COO]- 517.07843 225.7
[M+Na-2H]- 479.03925 199.5
[M]+ 458.06403 207.1
[M]- 458.06513 207.1
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.