CID 462765

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

Structural Information

Molecular Formula
C22H38N3O6
SMILES
CCCCCCCC(=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/C22H37N3O6/c1-5-6-7-8-9-10-20(27)30-12-11-25(3,4)15-18-17(26)13-19(31-18)24-14-16(2)21(28)23-22(24)29/h14,17-19,26H,5-13,15H2,1-4H3/p+1/t17-,18+,19+/m0/s1
InChIKey
XDVYRZGPTNDYQQ-IPMKNSEASA-O
Compound name
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-dimethyl-(2-octanoyloxyethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.27606 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.28334 207.2
[M+Na]+ 463.26528 211.0
[M-H]- 439.26878 210.3
[M+NH4]+ 458.30988 213.6
[M+K]+ 479.23922 202.8
[M+H-H2O]+ 423.27332 201.2
[M+HCOO]- 485.27426 221.2
[M+CH3COO]- 499.28991 224.0
[M+Na-2H]- 461.25073 207.8
[M]+ 440.27551 211.2
[M]- 440.27661 211.2
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.