CID 462769

N,n-dimethyl-n-(3-hydroxypropyl)-n-[5'-(5'-deoxythymidinyl)]ammonium iodide

Structural Information

Molecular Formula
C15H26N3O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)C[N+](C)(C)CCCO)O
InChI
InChI=1S/C15H25N3O5/c1-10-8-17(15(22)16-14(10)21)13-7-11(20)12(23-13)9-18(2,3)5-4-6-19/h8,11-13,19-20H,4-7,9H2,1-3H3/p+1/t11-,12+,13+/m0/s1
InChIKey
UUVDBKUZITWGHR-YNEHKIRRSA-O
Compound name
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-(3-hydroxypropyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.18726 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.19454 174.8
[M+Na]+ 351.17648 181.6
[M-H]- 327.17998 177.6
[M+NH4]+ 346.22108 185.4
[M+K]+ 367.15042 173.2
[M+H-H2O]+ 311.18452 170.2
[M+HCOO]- 373.18546 190.3
[M+CH3COO]- 387.20111 199.4
[M+Na-2H]- 349.16193 179.1
[M]+ 328.18671 174.6
[M]- 328.18781 174.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.