CID 489836

1-[[(3s,4s)-1-benzyl-4-(3-thienyl)pyrrolidin-3-yl]methyl]-4-phenyl-piperidine

Structural Information

Molecular Formula
C27H32N2S
SMILES
C1CN(CCC1C2=CC=CC=C2)C[C@H]3CN(C[C@@H]3C4=CSC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C27H32N2S/c1-3-7-22(8-4-1)17-29-19-26(27(20-29)25-13-16-30-21-25)18-28-14-11-24(12-15-28)23-9-5-2-6-10-23/h1-10,13,16,21,24,26-27H,11-12,14-15,17-20H2/t26-,27+/m0/s1
InChIKey
LPFCQRSBGUYPOB-RRPNLBNLSA-N
Compound name
1-[[(3S,4S)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-phenylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.2286 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.23588 202.2
[M+Na]+ 439.21782 205.9
[M-H]- 415.22132 214.0
[M+NH4]+ 434.26242 213.1
[M+K]+ 455.19176 198.3
[M+H-H2O]+ 399.22586 191.6
[M+HCOO]- 461.22680 213.8
[M+CH3COO]- 475.24245 209.8
[M+Na-2H]- 437.20327 194.6
[M]+ 416.22805 197.5
[M]- 416.22915 197.5
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.