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 248.8
[M+Na]+ 555.42582 246.4
[M-H]- 531.42932 251.3
[M+NH4]+ 550.47042 253.2
[M+K]+ 571.39976 237.3
[M+H-H2O]+ 515.43386 240.8
[M+HCOO]- 577.43480 260.8
[M+CH3COO]- 591.45045 242.4
[M+Na-2H]- 553.41127 245.6
[M]+ 532.43605 257.4
[M]- 532.43715 257.4
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.