CID 489833

Chembl327540

Structural Information

Molecular Formula
C30H36N2
SMILES
CC1=CC(=CC=C1)[C@H]2CN(C[C@@H]2CN3CCC(CC3)C4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C30H36N2/c1-24-9-8-14-28(19-24)30-23-32(20-25-10-4-2-5-11-25)22-29(30)21-31-17-15-27(16-18-31)26-12-6-3-7-13-26/h2-14,19,27,29-30H,15-18,20-23H2,1H3/t29-,30+/m0/s1
InChIKey
VFLGCTDTGODARK-XZWHSSHBSA-N
Compound name
1-[[(3S,4S)-1-benzyl-4-(3-methylphenyl)pyrrolidin-3-yl]methyl]-4-phenylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.28784 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.29512 209.8
[M+Na]+ 447.27706 211.4
[M-H]- 423.28056 220.3
[M+NH4]+ 442.32166 217.1
[M+K]+ 463.25100 202.7
[M+H-H2O]+ 407.28510 195.9
[M+HCOO]- 469.28604 223.0
[M+CH3COO]- 483.30169 215.8
[M+Na-2H]- 445.26251 204.7
[M]+ 424.28729 201.9
[M]- 424.28839 201.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.