CID 489811

Chembl327800

Structural Information

Molecular Formula
C30H34N2O2
SMILES
COC1=CC=CC=C1C(=O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CC=CC=C5
InChI
InChI=1S/C30H34N2O2/c1-34-29-15-9-8-14-27(29)30(33)32-21-26(28(22-32)25-12-6-3-7-13-25)20-31-18-16-24(17-19-31)23-10-4-2-5-11-23/h2-15,24,26,28H,16-22H2,1H3/t26-,28+/m0/s1
InChIKey
ISEJXEBPPGQCCY-XTEPFMGCSA-N
Compound name
(2-methoxyphenyl)-[(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

454.26202 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.26930 215.0
[M+Na]+ 477.25124 216.2
[M-H]- 453.25474 225.8
[M+NH4]+ 472.29584 220.7
[M+K]+ 493.22518 209.0
[M+H-H2O]+ 437.25928 201.2
[M+HCOO]- 499.26022 227.7
[M+CH3COO]- 513.27587 220.6
[M+Na-2H]- 475.23669 209.2
[M]+ 454.26147 208.6
[M]- 454.26257 208.6
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.