CID 462761

Dimethyl-[2-[(5-methyl-2,4-dioxo-pyrimidin-1-yl)methoxy]ethyl]-(2-octanoyloxyethyl)ammonium

Structural Information

Molecular Formula
C20H36N3O5
SMILES
CCCCCCCC(=O)OCC[N+](C)(C)CCOCN1C=C(C(=O)NC1=O)C
InChI
InChI=1S/C20H35N3O5/c1-5-6-7-8-9-10-18(24)28-14-12-23(3,4)11-13-27-16-22-15-17(2)19(25)21-20(22)26/h15H,5-14,16H2,1-4H3/p+1
InChIKey
BUHBYWYFTWXTIL-UHFFFAOYSA-O
Compound name
dimethyl-[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl]-(2-octanoyloxyethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.2655 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.27278 196.8
[M+Na]+ 421.25472 201.6
[M-H]- 397.25822 197.2
[M+NH4]+ 416.29932 205.4
[M+K]+ 437.22866 192.9
[M+H-H2O]+ 381.26276 190.4
[M+HCOO]- 443.26370 214.6
[M+CH3COO]- 457.27935 219.0
[M+Na-2H]- 419.24017 200.6
[M]+ 398.26495 203.9
[M]- 398.26605 203.9
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.