CID 489830

Chembl94031

Structural Information

Molecular Formula
C29H33ClN2
SMILES
C1CN(CCC1C2=CC=CC=C2)C[C@H]3CN(C[C@@H]3C4=CC=C(C=C4)Cl)CC5=CC=CC=C5
InChI
InChI=1S/C29H33ClN2/c30-28-13-11-26(12-14-28)29-22-32(19-23-7-3-1-4-8-23)21-27(29)20-31-17-15-25(16-18-31)24-9-5-2-6-10-24/h1-14,25,27,29H,15-22H2/t27-,29+/m0/s1
InChIKey
CLVOVQDWCOTBAC-LMSSTIIKSA-N
Compound name
1-[[(3S,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4-phenylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.23322 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.24050 214.4
[M+Na]+ 467.22244 217.2
[M-H]- 443.22594 224.5
[M+NH4]+ 462.26704 221.6
[M+K]+ 483.19638 207.3
[M+H-H2O]+ 427.23048 200.3
[M+HCOO]- 489.23142 223.1
[M+CH3COO]- 503.24707 220.1
[M+Na-2H]- 465.20789 209.0
[M]+ 444.23267 208.6
[M]- 444.23377 208.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.