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 263.5
[M+Na]+ 605.44142 261.2
[M-H]- 581.44492 266.7
[M+NH4]+ 600.48602 266.7
[M+K]+ 621.41536 250.9
[M+H-H2O]+ 565.44946 254.5
[M+HCOO]- 627.45040 273.5
[M+CH3COO]- 641.46605 252.5
[M+Na-2H]- 603.42687 259.7
[M]+ 582.45165 272.1
[M]- 582.45275 272.1
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

No patent data available for this compound.