CID 453787

3'-o-acetylthymidine-5'-hexyl(ethyl glycolyl)phosphate

Structural Information

Molecular Formula
C22H35N2O11P
SMILES
CCCCCCOP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)OC(=O)C)OCC(=O)OCC
InChI
InChI=1S/C22H35N2O11P/c1-5-7-8-9-10-31-36(29,33-14-20(26)30-6-2)32-13-18-17(34-16(4)25)11-19(35-18)24-12-15(3)21(27)23-22(24)28/h12,17-19H,5-11,13-14H2,1-4H3,(H,23,27,28)/t17-,18+,19+,36?/m0/s1
InChIKey
NFNXUEAIYCHWBH-FFHMXWIESA-N
Compound name
ethyl 2-[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hexoxyphosphoryl]oxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

534.1979 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.20518 216.6
[M+Na]+ 557.18712 219.1
[M-H]- 533.19062 218.2
[M+NH4]+ 552.23172 223.2
[M+K]+ 573.16106 220.8
[M+H-H2O]+ 517.19516 205.4
[M+HCOO]- 579.19610 239.1
[M+CH3COO]- 593.21175 243.4
[M+Na-2H]- 555.17257 211.8
[M]+ 534.19735 228.9
[M]- 534.19845 228.9
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.