CID 6474907

1-(2,3-dideoxy-5-lineoyl-.beta.-d-glycero-pent-2-enofuranosyl) thymidine

Structural Information

Molecular Formula
C28H42N2O5
SMILES
CCCC/C=C/C/C=C/CCCCCCCCC(=O)OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C28H42N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(31)34-22-24-19-20-25(35-24)30-21-23(2)27(32)29-28(30)33/h6-7,9-10,19-21,24-25H,3-5,8,11-18,22H2,1-2H3,(H,29,32,33)/b7-6+,10-9+/t24-,25+/m0/s1
InChIKey
HWOGWCLFVYEZNM-DMHYUYAWSA-N
Compound name
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl (10E,13E)-octadeca-10,13-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.3094 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.31668 225.0
[M+Na]+ 509.29862 228.2
[M-H]- 485.30212 226.4
[M+NH4]+ 504.34322 229.6
[M+K]+ 525.27256 221.8
[M+H-H2O]+ 469.30666 214.6
[M+HCOO]- 531.30760 239.6
[M+CH3COO]- 545.32325 237.0
[M+Na-2H]- 507.28407 218.7
[M]+ 486.30885 232.2
[M]- 486.30995 232.2
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.