CID 203282

14120-79-7

Structural Information

Molecular Formula
C31H35NO2
SMILES
CCC(=O)OC1(CCN(CC1)CCC2C3=CC=CC=C3CCC4=CC=CC=C24)C5=CC=CC=C5
InChI
InChI=1S/C31H35NO2/c1-2-30(33)34-31(26-12-4-3-5-13-26)19-22-32(23-20-31)21-18-29-27-14-8-6-10-24(27)16-17-25-11-7-9-15-28(25)29/h3-15,29H,2,16-23H2,1H3
InChIKey
MLWYUZJEGYRVHS-UHFFFAOYSA-N
Compound name
[4-phenyl-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]piperidin-4-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.26678 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.27406 218.5
[M+Na]+ 476.25600 220.6
[M-H]- 452.25950 226.9
[M+NH4]+ 471.30060 227.9
[M+K]+ 492.22994 216.9
[M+H-H2O]+ 436.26404 207.5
[M+HCOO]- 498.26498 229.7
[M+CH3COO]- 512.28063 223.9
[M+Na-2H]- 474.24145 218.3
[M]+ 453.26623 212.2
[M]- 453.26733 212.2
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.