CID 3086887

1-butanone, 1-(4-cyclopentylphenyl)-4-(4-hydroxy-4-phenyl-1-piperidinyl)-, hydrochloride, hydrate

Structural Information

Molecular Formula
C26H33NO2
SMILES
C1CCC(C1)C2=CC=C(C=C2)C(=O)CCCN3CCC(CC3)(C4=CC=CC=C4)O
InChI
InChI=1S/C26H33NO2/c28-25(23-14-12-22(13-15-23)21-7-4-5-8-21)11-6-18-27-19-16-26(29,17-20-27)24-9-2-1-3-10-24/h1-3,9-10,12-15,21,29H,4-8,11,16-20H2
InChIKey
PWETWVJOLJVTCB-UHFFFAOYSA-N
Compound name
1-(4-cyclopentylphenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.25113 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.25841 199.8
[M+Na]+ 414.24035 200.6
[M-H]- 390.24385 207.6
[M+NH4]+ 409.28495 211.1
[M+K]+ 430.21429 194.3
[M+H-H2O]+ 374.24839 188.9
[M+HCOO]- 436.24933 212.9
[M+CH3COO]- 450.26498 206.3
[M+Na-2H]- 412.22580 196.1
[M]+ 391.25058 192.3
[M]- 391.25168 192.3
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

patents stripe