CID 39380

Terfenadone

Structural Information

Molecular Formula
C32H39NO2
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
InChI
InChI=1S/C32H39NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29,35H,10,15,20-24H2,1-3H3
InChIKey
YCADFOXVGUGHRV-UHFFFAOYSA-N
Compound name
1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

82
Patents

469.29807 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.30535 219.8
[M+Na]+ 492.28729 219.6
[M-H]- 468.29079 227.0
[M+NH4]+ 487.33189 224.1
[M+K]+ 508.26123 212.8
[M+H-H2O]+ 452.29533 207.7
[M+HCOO]- 514.29627 229.4
[M+CH3COO]- 528.31192 235.1
[M+Na-2H]- 490.27274 219.1
[M]+ 469.29752 214.8
[M]- 469.29862 214.8
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.