CID 6335157

3'-deoxy-2',3'-didehydrothymidine, 5'-neopentyl phosphonate

Structural Information

Molecular Formula
C15H22N2O6P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO[P+](=O)OCC(C)(C)C
InChI
InChI=1S/C15H21N2O6P/c1-10-7-17(14(19)16-13(10)18)12-6-5-11(23-12)8-21-24(20)22-9-15(2,3)4/h5-7,11-12H,8-9H2,1-4H3/p+1/t11-,12+/m0/s1
InChIKey
DGYNBODUFLEAOP-NWDGAFQWSA-O
Compound name
2,2-dimethylpropoxy-[[(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

357.12155 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.12883 181.5
[M+Na]+ 380.11077 188.6
[M-H]- 356.11427 184.7
[M+NH4]+ 375.15537 191.7
[M+K]+ 396.08471 182.3
[M+H-H2O]+ 340.11881 174.2
[M+HCOO]- 402.11975 203.5
[M+CH3COO]- 416.13540 203.3
[M+Na-2H]- 378.09622 183.2
[M]+ 357.12100 186.0
[M]- 357.12210 186.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.