CID 15992

Ksd 2481

Structural Information

Molecular Formula
C29H31NO3
SMILES
C1CC2CC(CC(C1)N2CC3=CC=CC=C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O
InChI
InChI=1S/C29H31NO3/c31-28(29(32,23-13-6-2-7-14-23)24-15-8-3-9-16-24)33-27-19-25-17-10-18-26(20-27)30(25)21-22-11-4-1-5-12-22/h1-9,11-16,25-27,32H,10,17-21H2
InChIKey
ARUBUBJNDDZSTJ-UHFFFAOYSA-N
Compound name
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.2304 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.23768 208.0
[M+Na]+ 464.21962 208.0
[M-H]- 440.22312 214.4
[M+NH4]+ 459.26422 214.4
[M+K]+ 480.19356 201.6
[M+H-H2O]+ 424.22766 195.6
[M+HCOO]- 486.22860 216.8
[M+CH3COO]- 500.24425 212.9
[M+Na-2H]- 462.20507 209.8
[M]+ 441.22985 201.4
[M]- 441.23095 201.4
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.