CID 457679

Chembl441635

Structural Information

Molecular Formula
C30H36N2
SMILES
C1CN(CCC1C2=CC=CC=C2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)CCC5=CC=CC=C5
InChI
InChI=1S/C30H36N2/c1-4-10-25(11-5-1)16-19-32-23-29(30(24-32)28-14-8-3-9-15-28)22-31-20-17-27(18-21-31)26-12-6-2-7-13-26/h1-15,27,29-30H,16-24H2/t29-,30+/m0/s1
InChIKey
HCZCYUMXCXUSEH-XZWHSSHBSA-N
Compound name
4-phenyl-1-[[(3S,4S)-4-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.28784 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.29512 209.0
[M+Na]+ 447.27706 209.6
[M-H]- 423.28056 218.9
[M+NH4]+ 442.32166 215.8
[M+K]+ 463.25100 200.8
[M+H-H2O]+ 407.28510 194.8
[M+HCOO]- 469.28604 222.1
[M+CH3COO]- 483.30169 214.5
[M+Na-2H]- 445.26251 204.6
[M]+ 424.28729 200.6
[M]- 424.28839 200.6
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.