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

4
Patents

434.29333 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.300606 210.9
[M+Na]+ 457.282548 209.4
[M-H]- 433.286054 217.2
[M+NH4]+ 452.327153 215.5
[M+K]+ 473.256488 203.6
[M+H-H2O]+ 417.290590 197.5
[M+HCOO]- 479.291531 219.3
[M+CH3COO]- 493.307181 229.7
[M+Na-2H]- 455.267996 208.6
[M]+ 434.29278142 203.1
[M]- 434.29387858 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

literature stripe

Patent stripe

patents stripe