CID 6338472

2',3'-didehydro-3'-deoxythymidine, 5'-octyl phosphonate

Structural Information

Molecular Formula
C18H28N2O6P
SMILES
CCCCCCCCO[P+](=O)OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C18H27N2O6P/c1-3-4-5-6-7-8-11-24-27(23)25-13-15-9-10-16(26-15)20-12-14(2)17(21)19-18(20)22/h9-10,12,15-16H,3-8,11,13H2,1-2H3/p+1/t15-,16+/m0/s1
InChIKey
LPBNOZVFMXQRRF-JKSUJKDBSA-O
Compound name
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-octoxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.1685 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.17578 195.7
[M+Na]+ 422.15772 200.9
[M-H]- 398.16122 197.8
[M+NH4]+ 417.20232 203.9
[M+K]+ 438.13166 193.3
[M+H-H2O]+ 382.16576 186.8
[M+HCOO]- 444.16670 218.1
[M+CH3COO]- 458.18235 212.5
[M+Na-2H]- 420.14317 194.1
[M]+ 399.16795 201.8
[M]- 399.16905 201.8
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.