CID 58213

9-(3-p-fluorophenylcarbonylpropyl)-3-phenyl-3-granatanol

Structural Information

Molecular Formula
C24H28FNO2
SMILES
C1CC2CC(CC(C1)N2CCCC(=O)C3=CC=C(C=C3)F)(C4=CC=CC=C4)O
InChI
InChI=1S/C24H28FNO2/c25-20-13-11-18(12-14-20)23(27)10-5-15-26-21-8-4-9-22(26)17-24(28,16-21)19-6-2-1-3-7-19/h1-3,6-7,11-14,21-22,28H,4-5,8-10,15-17H2
InChIKey
HKJWHCRTZKKXEO-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-4-(3-hydroxy-3-phenyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.21042 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.21770 195.3
[M+Na]+ 404.19964 198.4
[M-H]- 380.20314 198.4
[M+NH4]+ 399.24424 207.4
[M+K]+ 420.17358 191.7
[M+H-H2O]+ 364.20768 183.7
[M+HCOO]- 426.20862 205.2
[M+CH3COO]- 440.22427 201.8
[M+Na-2H]- 402.18509 195.7
[M]+ 381.20987 188.9
[M]- 381.21097 188.9
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.