CID 50164

68392-66-5

Structural Information

Molecular Formula
C29H27NO2
SMILES
C#CC1(C2CCCC1C(N(C2C3=CC=CC=C3)C(=O)C4=CC=CC=C4)C5=CC=CC=C5)O
InChI
InChI=1S/C29H27NO2/c1-2-29(32)24-19-12-20-25(29)27(22-15-8-4-9-16-22)30(26(24)21-13-6-3-7-14-21)28(31)23-17-10-5-11-18-23/h1,3-11,13-18,24-27,32H,12,19-20H2
InChIKey
SBDCSSFKGJMKST-UHFFFAOYSA-N
Compound name
(9-ethynyl-9-hydroxy-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-3-yl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.2042 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.21148 212.4
[M+Na]+ 444.19342 220.2
[M-H]- 420.19692 216.5
[M+NH4]+ 439.23802 220.9
[M+K]+ 460.16736 206.1
[M+H-H2O]+ 404.20146 194.9
[M+HCOO]- 466.20240 218.0
[M+CH3COO]- 480.21805 216.8
[M+Na-2H]- 442.17887 210.6
[M]+ 421.20365 200.4
[M]- 421.20475 200.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.