CID 489827

Chembl329107

Structural Information

Molecular Formula
C28H38N2O
SMILES
CCC(CC)C(=O)N1C[C@@H]([C@H](C1)C2=CC=CC=C2)CN3CCC(CC3)C4=CC=CC=C4
InChI
InChI=1S/C28H38N2O/c1-3-22(4-2)28(31)30-20-26(27(21-30)25-13-9-6-10-14-25)19-29-17-15-24(16-18-29)23-11-7-5-8-12-23/h5-14,22,24,26-27H,3-4,15-21H2,1-2H3/t26-,27+/m0/s1
InChIKey
GHAOJMMFGLHZBJ-RRPNLBNLSA-N
Compound name
2-ethyl-1-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.2984 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.30568 208.9
[M+Na]+ 441.28762 208.8
[M-H]- 417.29112 216.3
[M+NH4]+ 436.33222 216.7
[M+K]+ 457.26156 202.3
[M+H-H2O]+ 401.29566 196.5
[M+HCOO]- 463.29660 220.2
[M+CH3COO]- 477.31225 214.4
[M+Na-2H]- 439.27307 201.6
[M]+ 418.29785 202.3
[M]- 418.29895 202.4
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.