CID 16728012

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

Structural Information

Molecular Formula
C29H38N2O2
SMILES
C1CCC(CC1)C(=O)N2C[C@H]([C@@](C2)(C3=CC=CC=C3)O)CN4CCC(CC4)C5=CC=CC=C5
InChI
InChI=1S/C29H38N2O2/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/h1,3-5,8-11,14-15,24-25,27,33H,2,6-7,12-13,16-22H2/t27-,29-/m1/s1
InChIKey
SVYFPZJBBDPOKF-XRKRLSELSA-N
Compound name
cyclohexyl-[(3S,4R)-3-hydroxy-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.29333 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.30061 213.9
[M+Na]+ 469.28255 212.3
[M-H]- 445.28605 222.3
[M+NH4]+ 464.32715 220.8
[M+K]+ 485.25649 205.5
[M+H-H2O]+ 429.29059 200.4
[M+HCOO]- 491.29153 221.4
[M+CH3COO]- 505.30718 217.8
[M+Na-2H]- 467.26800 206.9
[M]+ 446.29278 201.2
[M]- 446.29388 201.2
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.