CID 149124

Bn 52111

Structural Information

Molecular Formula
C33H58NO4
SMILES
CCCCCCCCCCCCCCCCCC1(OCC(O1)COC(=O)CCCCC[N+]2=CC=CC=C2)C
InChI
InChI=1S/C33H58NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-33(2)37-30-31(38-33)29-36-32(35)24-19-17-21-26-34-27-22-18-23-28-34/h18,22-23,27-28,31H,3-17,19-21,24-26,29-30H2,1-2H3/q+1
InChIKey
BZJRAKOYFACDFX-UHFFFAOYSA-N
Compound name
(2-heptadecyl-2-methyl-1,3-dioxolan-4-yl)methyl 6-pyridin-1-ium-1-ylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

532.4366 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.44388 243.3
[M+Na]+ 555.42582 252.2
[M+NH4]+ 550.47042 249.0
[M+K]+ 571.39976 243.5
[M-H]- 531.42932 248.2
[M+Na-2H]- 553.41127 244.9
[M]+ 532.43605 246.2
[M]- 532.43715 246.2
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

No patent data available for this compound.