CID 9845807

228418-82-4

Structural Information

Molecular Formula
C28H38N2O2
SMILES
C[C@](CCN1CCN(CC1)C2=CC=CC=C2OC)(C3=CC=CC=C3)C(=O)C4CCCCC4
InChI
InChI=1S/C28H38N2O2/c1-28(24-13-7-4-8-14-24,27(31)23-11-5-3-6-12-23)17-18-29-19-21-30(22-20-29)25-15-9-10-16-26(25)32-2/h4,7-10,13-16,23H,3,5-6,11-12,17-22H2,1-2H3/t28-/m0/s1
InChIKey
GXVHRYDXBSTHCF-NDEPHWFRSA-N
Compound name
(2S)-1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

434.29333 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.30061 210.9
[M+Na]+ 457.28255 209.4
[M-H]- 433.28605 217.2
[M+NH4]+ 452.32715 215.5
[M+K]+ 473.25649 203.6
[M+H-H2O]+ 417.29059 197.5
[M+HCOO]- 479.29153 219.3
[M+CH3COO]- 493.30718 229.7
[M+Na-2H]- 455.26800 208.6
[M]+ 434.29278 203.1
[M]- 434.29388 203.1
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.