CID 456374

Chembl90015

Structural Information

Molecular Formula
C29H34N2
SMILES
C1CN(CCC1C2=CC=CC=C2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C29H34N2/c1-4-10-24(11-5-1)20-31-22-28(29(23-31)27-14-8-3-9-15-27)21-30-18-16-26(17-19-30)25-12-6-2-7-13-25/h1-15,26,28-29H,16-23H2/t28-,29+/m0/s1
InChIKey
UBLXYTLHCHAYRI-URLMMPGGSA-N
Compound name
1-[[(3S,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-4-phenylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

410.2722 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.27948 204.8
[M+Na]+ 433.26142 205.9
[M-H]- 409.26492 215.0
[M+NH4]+ 428.30602 212.3
[M+K]+ 449.23536 197.3
[M+H-H2O]+ 393.26946 190.8
[M+HCOO]- 455.27040 218.3
[M+CH3COO]- 469.28605 210.8
[M+Na-2H]- 431.24687 200.9
[M]+ 410.27165 196.2
[M]- 410.27275 196.2
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

patents stripe