CID 468368

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

Structural Information

Molecular Formula
C26H42N2O5
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C26H42N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(29)32-20-22-17-18-23(33-22)28-19-21(2)25(30)27-26(28)31/h17-19,22-23H,3-16,20H2,1-2H3,(H,27,30,31)/t22-,23+/m0/s1
InChIKey
XTIMRXVPVFZNGL-XZOQPEGZSA-N
Compound name
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.3094 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.31668 218.2
[M+Na]+ 485.29862 221.6
[M-H]- 461.30212 219.9
[M+NH4]+ 480.34322 223.9
[M+K]+ 501.27256 216.8
[M+H-H2O]+ 445.30666 207.9
[M+HCOO]- 507.30760 233.2
[M+CH3COO]- 521.32325 233.7
[M+Na-2H]- 483.28407 212.9
[M]+ 462.30885 226.4
[M]- 462.30995 226.4
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.