CID 192988

Anacolin

Structural Information

Molecular Formula
C22H28NO2
SMILES
C[N+]1(CCCCC1)CC2COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C22H28NO2/c1-23(15-9-4-10-16-23)17-21-18-24-22(25-21,19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14,21H,4,9-10,15-18H2,1H3/q+1
InChIKey
QZAHRIYYSZDPIS-UHFFFAOYSA-N
Compound name
1-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

62
Patents

338.212 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.21928 184.0
[M+Na]+ 361.20122 187.3
[M-H]- 337.20472 195.2
[M+NH4]+ 356.24582 197.6
[M+K]+ 377.17516 179.4
[M+H-H2O]+ 321.20926 176.2
[M+HCOO]- 383.21020 198.5
[M+CH3COO]- 397.22585 200.3
[M+Na-2H]- 359.18667 188.7
[M]+ 338.21145 177.9
[M]- 338.21255 177.9
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

patents stripe