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 208.7
[M+Na]+ 461.31384 212.1
[M-H]- 437.31734 217.3
[M+NH4]+ 456.35844 222.3
[M+K]+ 477.28778 197.7
[M+H-H2O]+ 421.32188 204.0
[M+HCOO]- 483.32282 223.1
[M+CH3COO]- 497.33847 223.0
[M+Na-2H]- 459.29929 215.6
[M]+ 438.32407 207.0
[M]- 438.32517 207.0
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.