CID 18832

3397-67-9

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]+ 352.227096 187.9
[M+Na]+ 374.209038 189.4
[M-H]- 350.212544 195.2
[M+NH4]+ 369.253643 199.5
[M+K]+ 390.182978 188.9
[M+H-H2O]+ 334.217080 178.4
[M+HCOO]- 396.218021 203.9
[M+CH3COO]- 410.233671 212.4
[M+Na-2H]- 372.194486 189.0
[M]+ 351.21927142 182.5
[M]- 351.22036858 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.