CID 462767

N,n-dimethyl-n-[3-(hexadecanoyloxy)propyl]-[5'-(2',5'-dideoxy)thymidinyl]ammonium iodide

Structural Information

Molecular Formula
C31H56N3O6
SMILES
CCCCCCCCCCCCCCCC(=O)OCCC[N+](C)(C)C[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O
InChI
InChI=1S/C31H55N3O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-29(36)39-21-18-20-34(3,4)24-27-26(35)22-28(40-27)33-23-25(2)30(37)32-31(33)38/h23,26-28,35H,5-22,24H2,1-4H3/p+1/t26-,27+,28+/m0/s1
InChIKey
VNYSSNXEFPZDAM-UPRLRBBYSA-O
Compound name
3-hexadecanoyloxypropyl-[[(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

566.41693 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.42421 246.6
[M+Na]+ 589.40615 246.3
[M-H]- 565.40965 247.8
[M+NH4]+ 584.45075 247.7
[M+K]+ 605.38009 236.3
[M+H-H2O]+ 549.41419 239.0
[M+HCOO]- 611.41513 257.4
[M+CH3COO]- 625.43078 250.1
[M+Na-2H]- 587.39160 242.9
[M]+ 566.41638 253.6
[M]- 566.41748 253.6
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.