CID 489831

Chembl93691

Structural Information

Molecular Formula
C29H33BrN2
SMILES
C1CN(CCC1C2=CC=CC=C2)C[C@H]3CN(C[C@@H]3C4=CC(=CC=C4)Br)CC5=CC=CC=C5
InChI
InChI=1S/C29H33BrN2/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
DGPUZKDKMFOLFB-LMSSTIIKSA-N
Compound name
1-[[(3S,4S)-1-benzyl-4-(3-bromophenyl)pyrrolidin-3-yl]methyl]-4-phenylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.1827 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.18998 220.0
[M+Na]+ 511.17192 224.5
[M-H]- 487.17542 232.5
[M+NH4]+ 506.21652 229.0
[M+K]+ 527.14586 210.3
[M+H-H2O]+ 471.17996 214.6
[M+HCOO]- 533.18090 231.7
[M+CH3COO]- 547.19655 227.4
[M+Na-2H]- 509.15737 216.1
[M]+ 488.18215 230.8
[M]- 488.18325 230.8
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.