CID 206908

28866-33-3

Structural Information

Molecular Formula
C22H38N2O2
SMILES
CCC(=O)OC1(CC([N+](CC1(C)C[N+](C)(C)C)(C)C)C)C2=CC=CC=C2
InChI
InChI=1S/C22H38N2O2/c1-9-20(25)26-22(19-13-11-10-12-14-19)15-18(2)24(7,8)17-21(22,3)16-23(4,5)6/h10-14,18H,9,15-17H2,1-8H3/q+2
InChIKey
RYIOOJJMERPRFX-UHFFFAOYSA-N
Compound name
trimethyl-[(1,1,3,6-tetramethyl-4-phenyl-4-propanoyloxypiperidin-1-ium-3-yl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.29333 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.30061 182.2
[M+Na]+ 385.28255 187.4
[M-H]- 361.28605 188.6
[M+NH4]+ 380.32715 199.8
[M+K]+ 401.25649 174.8
[M+H-H2O]+ 345.29059 181.1
[M+HCOO]- 407.29153 197.8
[M+CH3COO]- 421.30718 209.8
[M+Na-2H]- 383.26800 190.9
[M]+ 362.29278 181.4
[M]- 362.29388 181.4
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.