CID 6602176

(r-(r*,s*))-dodecyldimethyl(alpha-methylphenacyl)ammonium bromide

Structural Information

Molecular Formula
C23H40NO
SMILES
CCCCCCCCCCCC[N+](C)(C)[C@H](C)C(=O)C1=CC=CC=C1
InChI
InChI=1S/C23H40NO/c1-5-6-7-8-9-10-11-12-13-17-20-24(3,4)21(2)23(25)22-18-15-14-16-19-22/h14-16,18-19,21H,5-13,17,20H2,1-4H3/q+1/t21-/m1/s1
InChIKey
ZAVUNLZUHRJJNW-OAQYLSRUSA-N
Compound name
dodecyl-dimethyl-[(2R)-1-oxo-1-phenylpropan-2-yl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.311 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.31828 194.0
[M+Na]+ 369.30022 195.1
[M-H]- 345.30372 196.9
[M+NH4]+ 364.34482 207.5
[M+K]+ 385.27416 186.1
[M+H-H2O]+ 329.30826 188.7
[M+HCOO]- 391.30920 212.7
[M+CH3COO]- 405.32485 217.3
[M+Na-2H]- 367.28567 196.0
[M]+ 346.31045 197.4
[M]- 346.31155 197.4
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.