CID 218345

40502-70-3

Structural Information

Molecular Formula
C27H38N2O
SMILES
CN1CCN(CC1)CC(CC2=CC=CC=C2)C(C3CCCCC3)(C4=CC=CC=C4)O
InChI
InChI=1S/C27H38N2O/c1-28-17-19-29(20-18-28)22-26(21-23-11-5-2-6-12-23)27(30,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-3,5-8,11-14,25-26,30H,4,9-10,15-22H2,1H3
InChIKey
JDKCMMDWTQCTEC-UHFFFAOYSA-N
Compound name
2-benzyl-1-cyclohexyl-3-(4-methylpiperazin-1-yl)-1-phenylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.2984 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.305676 203.5
[M+Na]+ 429.287618 200.9
[M-H]- 405.291124 208.2
[M+NH4]+ 424.332223 208.4
[M+K]+ 445.261558 194.3
[M+H-H2O]+ 389.295660 190.6
[M+HCOO]- 451.296601 210.4
[M+CH3COO]- 465.312251 207.4
[M+Na-2H]- 427.273066 201.9
[M]+ 406.29785142 192.5
[M]- 406.29894858 192.5
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.