CID 462764

N,n-dimethyl-n-(2-hydroxyethyl)-n-[5'-(5'-deoxythymidinyl)]ammonium iodide

Structural Information

Molecular Formula
C14H24N3O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)C[N+](C)(C)CCO)O
InChI
InChI=1S/C14H23N3O5/c1-9-7-16(14(21)15-13(9)20)12-6-10(19)11(22-12)8-17(2,3)4-5-18/h7,10-12,18-19H,4-6,8H2,1-3H3/p+1/t10-,11+,12+/m0/s1
InChIKey
ZNRULIDBENLERG-QJPTWQEYSA-O
Compound name
2-hydroxyethyl-[[(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

314.1716 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.17888 170.2
[M+Na]+ 337.16082 177.5
[M-H]- 313.16432 173.3
[M+NH4]+ 332.20542 181.4
[M+K]+ 353.13476 169.3
[M+H-H2O]+ 297.16886 165.8
[M+HCOO]- 359.16980 186.1
[M+CH3COO]- 373.18545 196.4
[M+Na-2H]- 335.14627 175.1
[M]+ 314.17105 169.7
[M]- 314.17215 169.7
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.