CID 3050437

N-4-phenylphenacyl ehliotridanium bromide

Structural Information

Molecular Formula
C22H26NO
SMILES
C[C@H]1CC[N+]2([C@H]1CCC2)CC(=O)C3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C22H26NO/c1-17-13-15-23(14-5-8-21(17)23)16-22(24)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-4,6-7,9-12,17,21H,5,8,13-16H2,1H3/q+1/t17-,21-,23?/m0/s1
InChIKey
HPSMALBEXVPPIR-AFCKPWEZSA-N
Compound name
2-[(1S,8S)-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]-1-(4-phenylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.20145 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.20873 182.5
[M+Na]+ 343.19067 187.4
[M-H]- 319.19417 191.3
[M+NH4]+ 338.23527 201.0
[M+K]+ 359.16461 176.0
[M+H-H2O]+ 303.19871 176.4
[M+HCOO]- 365.19965 200.1
[M+CH3COO]- 379.21530 200.3
[M+Na-2H]- 341.17612 183.0
[M]+ 320.20090 177.6
[M]- 320.20200 177.6
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.