CID 489835

Chembl96217

Structural Information

Molecular Formula
C29H33FN2
SMILES
C1CN(CCC1C2=CC=CC=C2)C[C@H]3CN(C[C@@H]3C4=CC(=CC=C4)F)CC5=CC=CC=C5
InChI
InChI=1S/C29H33FN2/c30-28-13-7-12-26(18-28)29-22-32(19-23-8-3-1-4-9-23)21-27(29)20-31-16-14-25(15-17-31)24-10-5-2-6-11-24/h1-13,18,25,27,29H,14-17,19-22H2/t27-,29+/m0/s1
InChIKey
UAASWCCHNDDVQA-LMSSTIIKSA-N
Compound name
1-[[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-4-phenylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.2628 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.27008 209.1
[M+Na]+ 451.25202 211.2
[M-H]- 427.25552 218.4
[M+NH4]+ 446.29662 216.1
[M+K]+ 467.22596 202.1
[M+H-H2O]+ 411.26006 194.3
[M+HCOO]- 473.26100 221.6
[M+CH3COO]- 487.27665 214.9
[M+Na-2H]- 449.23747 203.9
[M]+ 428.26225 200.0
[M]- 428.26335 200.0
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.