CID 468013

1,3-dibenzyl-9-hydroxy-5-[(1s)-1-hydroxy-3-phenyl-prop-2-ynyl]-3-azabicyclo[3.3.1]nonan-7-one

Structural Information

Molecular Formula
C31H31NO3
SMILES
C1C(=O)CC2(CN(CC1(C2O)CC3=CC=CC=C3)CC4=CC=CC=C4)[C@H](C#CC5=CC=CC=C5)O
InChI
InChI=1S/C31H31NO3/c33-27-19-30(18-25-12-6-2-7-13-25)22-32(21-26-14-8-3-9-15-26)23-31(20-27,29(30)35)28(34)17-16-24-10-4-1-5-11-24/h1-15,28-29,34-35H,18-23H2/t28-,29?,30?,31?/m0/s1
InChIKey
NQMWELFVVGXZSJ-HUNHGCQJSA-N
Compound name
1,3-dibenzyl-9-hydroxy-5-[(1S)-1-hydroxy-3-phenylprop-2-ynyl]-3-azabicyclo[3.3.1]nonan-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.2304 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.23768 225.0
[M+Na]+ 488.21962 232.1
[M-H]- 464.22312 227.8
[M+NH4]+ 483.26422 232.9
[M+K]+ 504.19356 217.5
[M+H-H2O]+ 448.22766 207.2
[M+HCOO]- 510.22860 228.9
[M+CH3COO]- 524.24425 228.0
[M+Na-2H]- 486.20507 223.5
[M]+ 465.22985 213.4
[M]- 465.23095 213.4
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.