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 187.9
[M+Na]+ 374.20904 189.4
[M-H]- 350.21254 195.2
[M+NH4]+ 369.25364 199.5
[M+K]+ 390.18298 188.9
[M+H-H2O]+ 334.21708 178.4
[M+HCOO]- 396.21802 203.9
[M+CH3COO]- 410.23367 212.4
[M+Na-2H]- 372.19449 189.0
[M]+ 351.21927 182.5
[M]- 351.22037 182.5
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.