CID 489818

Chembl327392

Structural Information

Molecular Formula
C31H34N2O3
SMILES
COC(=O)C1=CC=CC=C1C(=O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CC=CC=C5
InChI
InChI=1S/C31H34N2O3/c1-36-31(35)28-15-9-8-14-27(28)30(34)33-21-26(29(22-33)25-12-6-3-7-13-25)20-32-18-16-24(17-19-32)23-10-4-2-5-11-23/h2-15,24,26,29H,16-22H2,1H3/t26-,29+/m0/s1
InChIKey
QDNUJFRZHNNMOR-LITSAYRRSA-N
Compound name
methyl 2-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidine-1-carbonyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

482.25696 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.26424 220.8
[M+Na]+ 505.24618 221.2
[M-H]- 481.24968 231.5
[M+NH4]+ 500.29078 225.1
[M+K]+ 521.22012 214.7
[M+H-H2O]+ 465.25422 207.1
[M+HCOO]- 527.25516 232.5
[M+CH3COO]- 541.27081 225.7
[M+Na-2H]- 503.23163 213.7
[M]+ 482.25641 214.7
[M]- 482.25751 214.7
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.