CID 462763

3-hexadecanoyloxypropyl-dimethyl-[2-[(5-methyl-2,4-dioxo-pyrimidin-1-yl)methoxy]ethyl]ammonium

Structural Information

Molecular Formula
C29H54N3O5
SMILES
CCCCCCCCCCCCCCCC(=O)OCCC[N+](C)(C)CCOCN1C=C(C(=O)NC1=O)C
InChI
InChI=1S/C29H53N3O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27(33)37-22-18-20-32(3,4)21-23-36-25-31-24-26(2)28(34)30-29(31)35/h24H,5-23,25H2,1-4H3/p+1
InChIKey
GJSYQSVSJQUDCL-UHFFFAOYSA-O
Compound name
3-hexadecanoyloxypropyl-dimethyl-[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

524.4064 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.41368 236.5
[M+Na]+ 547.39562 237.2
[M-H]- 523.39912 224.3
[M+NH4]+ 542.44022 233.1
[M+K]+ 563.36956 226.6
[M+H-H2O]+ 507.40366 228.3
[M+HCOO]- 569.40460 249.6
[M+CH3COO]- 583.42025 245.2
[M+Na-2H]- 545.38107 235.9
[M]+ 524.40585 228.6
[M]- 524.40695 228.6
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.