CID 6338476

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

Structural Information

Molecular Formula
C26H44N2O6P
SMILES
CCCCCCCCCCCCCCCCO[P+](=O)OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C26H43N2O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-32-35(31)33-21-23-17-18-24(34-23)28-20-22(2)25(29)27-26(28)30/h17-18,20,23-24H,3-16,19,21H2,1-2H3/p+1/t23-,24+/m0/s1
InChIKey
GACXTRZNHWOSFV-BJKOFHAPSA-O
Compound name
hexadecoxy-[[(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

0
References

0
Patents

511.2937 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.30098 232.8
[M+Na]+ 534.28292 234.3
[M-H]- 510.28642 233.4
[M+NH4]+ 529.32752 236.3
[M+K]+ 550.25686 225.1
[M+H-H2O]+ 494.29096 222.3
[M+HCOO]- 556.29190 252.3
[M+CH3COO]- 570.30755 235.9
[M+Na-2H]- 532.26837 227.2
[M]+ 511.29315 241.5
[M]- 511.29425 241.5
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.