CID 129307

Bn 52115

Structural Information

Molecular Formula
C37H60NO4
SMILES
CCCCCCCCCCCCCCCCCC1(OCC(O1)COC(=O)CCCCC[N+]2=CC=CC3=CC=CC=C32)C
InChI
InChI=1S/C37H60NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28-37(2)41-32-34(42-37)31-40-36(39)27-18-17-22-29-38-30-23-25-33-24-19-20-26-35(33)38/h19-20,23-26,30,34H,3-18,21-22,27-29,31-32H2,1-2H3/q+1
InChIKey
VKTOECBYXGEXFT-UHFFFAOYSA-N
Compound name
(2-heptadecyl-2-methyl-1,3-dioxolan-4-yl)methyl 6-quinolin-1-ium-1-ylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

582.4522 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.45948 257.1
[M+Na]+ 605.44142 267.3
[M+NH4]+ 600.48602 263.3
[M+K]+ 621.41536 257.3
[M-H]- 581.44492 263.1
[M+Na-2H]- 603.42687 258.6
[M]+ 582.45165 260.7
[M]- 582.45275 260.7
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.