CID 18832

1-phenethyl-4-phenyl-4-propionyloxyazacycloheptane

Structural Information

Molecular Formula
C23H29NO2
SMILES
CCC(=O)OC1(CCCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C23H29NO2/c1-2-22(25)26-23(21-12-7-4-8-13-21)15-9-17-24(19-16-23)18-14-20-10-5-3-6-11-20/h3-8,10-13H,2,9,14-19H2,1H3
InChIKey
PXYFQMHJUBSUJF-UHFFFAOYSA-N
Compound name
[4-phenyl-1-(2-phenylethyl)azepan-4-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.21982 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.22710 188.1
[M+Na]+ 374.20904 199.1
[M+NH4]+ 369.25364 196.3
[M+K]+ 390.18298 190.1
[M-H]- 350.21254 193.1
[M+Na-2H]- 372.19449 197.4
[M]+ 351.21927 191.3
[M]- 351.22037 191.3
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.