CID 6335156

1-[(2r,5s)-5-(1-adamantyloxyphosphonoyloxymethyl)-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C20H26N2O6P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO[P+](=O)OC34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C20H25N2O6P/c1-12-10-22(19(24)21-18(12)23)17-3-2-16(27-17)11-26-29(25)28-20-7-13-4-14(8-20)6-15(5-13)9-20/h2-3,10,13-17H,4-9,11H2,1H3/p+1/t13?,14?,15?,16-,17+,20?/m0/s1
InChIKey
AVBMNBWGYPCACZ-NNKBYLESSA-O
Compound name
1-adamantyloxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.15286 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.16014 187.4
[M+Na]+ 444.14208 188.0
[M-H]- 420.14558 184.7
[M+NH4]+ 439.18668 200.9
[M+K]+ 460.11602 181.4
[M+H-H2O]+ 404.15012 177.9
[M+HCOO]- 466.15106 193.6
[M+CH3COO]- 480.16671 222.2
[M+Na-2H]- 442.12753 192.3
[M]+ 421.15231 189.9
[M]- 421.15341 189.9
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.