CID 462766

N,n-dimethyl-n-[2-(hexadecanoyloxy)ethyl]-n-[5'-(2',5'-dideoxy)thymidinyl]ammonium iodide

Structural Information

Molecular Formula
C30H54N3O6
SMILES
CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O
InChI
InChI=1S/C30H53N3O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(35)38-20-19-33(3,4)23-26-25(34)21-27(39-26)32-22-24(2)29(36)31-30(32)37/h22,25-27,34H,5-21,23H2,1-4H3/p+1/t25-,26+,27+/m0/s1
InChIKey
XXVUSFZJFKXSDY-OYUWMTPXSA-O
Compound name
2-hexadecanoyloxyethyl-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

552.40125 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.40853 242.3
[M+Na]+ 575.39047 242.5
[M-H]- 551.39397 243.8
[M+NH4]+ 570.43507 244.0
[M+K]+ 591.36441 232.7
[M+H-H2O]+ 535.39851 234.9
[M+HCOO]- 597.39945 253.5
[M+CH3COO]- 611.41510 247.2
[M+Na-2H]- 573.37592 239.1
[M]+ 552.40070 249.0
[M]- 552.40180 249.0
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.