CID 16728011

3-pyrrolidinol, 3-phenyl-1-(benzoyl)-4-[(4-phenyl-1-piperidinyl)methyl]-, (3s,4r)-

Structural Information

Molecular Formula
C29H32N2O2
SMILES
C1CN(CCC1C2=CC=CC=C2)C[C@@H]3CN(C[C@]3(C4=CC=CC=C4)O)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C29H32N2O2/c32-28(25-12-6-2-7-13-25)31-21-27(29(33,22-31)26-14-8-3-9-15-26)20-30-18-16-24(17-19-30)23-10-4-1-5-11-23/h1-15,24,27,33H,16-22H2/t27-,29-/m1/s1
InChIKey
HOQICZCGDRNQGG-XRKRLSELSA-N
Compound name
[(3S,4R)-3-hydroxy-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.24637 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.25365 210.9
[M+Na]+ 463.23559 212.4
[M-H]- 439.23909 220.6
[M+NH4]+ 458.28019 218.3
[M+K]+ 479.20953 205.0
[M+H-H2O]+ 423.24363 197.4
[M+HCOO]- 485.24457 222.6
[M+CH3COO]- 499.26022 216.4
[M+Na-2H]- 461.22104 206.9
[M]+ 440.24582 202.4
[M]- 440.24692 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.