CID 489825

Chembl94179

Structural Information

Molecular Formula
C28H36N2O
SMILES
C1CCC(C1)C(=O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CC=CC=C5
InChI
InChI=1S/C28H36N2O/c31-28(25-13-7-8-14-25)30-20-26(27(21-30)24-11-5-2-6-12-24)19-29-17-15-23(16-18-29)22-9-3-1-4-10-22/h1-6,9-12,23,25-27H,7-8,13-21H2/t26-,27+/m0/s1
InChIKey
LZUVGLVLXJBEKD-RRPNLBNLSA-N
Compound name
cyclopentyl-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.28278 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.29006 205.7
[M+Na]+ 439.27200 205.0
[M-H]- 415.27550 216.2
[M+NH4]+ 434.31660 214.8
[M+K]+ 455.24594 198.3
[M+H-H2O]+ 399.28004 193.4
[M+HCOO]- 461.28098 217.3
[M+CH3COO]- 475.29663 211.4
[M+Na-2H]- 437.25745 196.5
[M]+ 416.28223 195.3
[M]- 416.28333 195.3
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.