CID 15956793

[(2r,3s,4s,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-azido-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dodecanoate

Structural Information

Molecular Formula
C21H34N6O6
SMILES
CCCCCCCCCCCC(=O)OC[C@@]1([C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)N=[N+]=[N-]
InChI
InChI=1S/C21H34N6O6/c1-2-3-4-5-6-7-8-9-10-11-16(28)32-14-21(25-26-23)18(30)17(29)19(33-21)27-13-12-15(22)24-20(27)31/h12-13,17-19,29-30H,2-11,14H2,1H3,(H2,22,24,31)/t17-,18-,19+,21+/m0/s1
InChIKey
HTFLRTKKHZJKER-CTAFRAEOSA-N
Compound name
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

466.254 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.26128 208.8
[M+Na]+ 489.24322 210.9
[M-H]- 465.24672 212.4
[M+NH4]+ 484.28782 214.8
[M+K]+ 505.21716 203.7
[M+H-H2O]+ 449.25126 203.4
[M+HCOO]- 511.25220 229.5
[M+CH3COO]- 525.26785 235.2
[M+Na-2H]- 487.22867 211.9
[M]+ 466.25345 210.3
[M]- 466.25455 210.3
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

patents stripe