CID 452117

126614-04-8

Structural Information

Molecular Formula
C27H56NO3
SMILES
CCCCCCCCCCCCCCCCOCC(C[N+]1(CCC(CC1)O)C)OCC
InChI
InChI=1S/C27H56NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30-25-27(31-5-2)24-28(3)21-19-26(29)20-22-28/h26-27,29H,4-25H2,1-3H3/q+1
InChIKey
GVLHXOVWNGLPOS-UHFFFAOYSA-N
Compound name
1-(2-ethoxy-3-hexadecoxypropyl)-1-methylpiperidin-1-ium-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

442.42603 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.43331 221.7
[M+Na]+ 465.41525 219.2
[M-H]- 441.41875 218.6
[M+NH4]+ 460.45985 230.8
[M+K]+ 481.38919 209.3
[M+H-H2O]+ 425.42329 215.7
[M+HCOO]- 487.42423 232.2
[M+CH3COO]- 501.43988 226.7
[M+Na-2H]- 463.40070 218.9
[M]+ 442.42548 225.1
[M]- 442.42658 225.1
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

patents stripe