CID 214320

28060-60-8

Structural Information

Molecular Formula
C28H42N2O2
SMILES
CC[N+](C)(CC)CC1(C[N+](C(CC1(C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)C)(C)C)C
InChI
InChI=1S/C28H42N2O2/c1-8-30(7,9-2)22-27(4)21-29(5,6)23(3)20-28(27,25-18-14-11-15-19-25)32-26(31)24-16-12-10-13-17-24/h10-19,23H,8-9,20-22H2,1-7H3/q+2
InChIKey
LLXSTYGSPGWEBD-UHFFFAOYSA-N
Compound name
(4-benzoyloxy-1,1,3,6-tetramethyl-4-phenylpiperidin-1-ium-3-yl)methyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.32462 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.33190 205.5
[M+Na]+ 461.31384 221.6
[M+NH4]+ 456.35844 218.9
[M+K]+ 477.28778 209.0
[M-H]- 437.31734 214.9
[M+Na-2H]- 459.29929 219.8
[M]+ 438.32407 212.0
[M]- 438.32517 212.0
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.