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]+ 407.30568 203.5
[M+Na]+ 429.28762 200.9
[M-H]- 405.29112 208.2
[M+NH4]+ 424.33222 208.4
[M+K]+ 445.26156 194.3
[M+H-H2O]+ 389.29566 190.6
[M+HCOO]- 451.29660 210.4
[M+CH3COO]- 465.31225 207.4
[M+Na-2H]- 427.27307 201.9
[M]+ 406.29785 192.5
[M]- 406.29895 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.