CID 28077

Acetophenone, 2-(4-(p-tert-butylbenzyl)piperazinyl)-3',4',5'-trimethoxy-, dihydrochloride

Structural Information

Molecular Formula
C26H36N2O4
SMILES
CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)CC(=O)C3=CC(=C(C(=C3)CO)CO)CO
InChI
InChI=1S/C26H36N2O4/c1-26(2,3)23-6-4-19(5-7-23)14-27-8-10-28(11-9-27)15-25(32)20-12-21(16-29)24(18-31)22(13-20)17-30/h4-7,12-13,29-31H,8-11,14-18H2,1-3H3
InChIKey
AVRFOLKTBIZBRB-UHFFFAOYSA-N
Compound name
2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.26752 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.274796 212.4
[M+Na]+ 463.256738 214.9
[M-H]- 439.260244 214.3
[M+NH4]+ 458.301343 216.7
[M+K]+ 479.230678 209.0
[M+H-H2O]+ 423.264780 202.1
[M+HCOO]- 485.265721 220.6
[M+CH3COO]- 499.281371 227.3
[M+Na-2H]- 461.242186 209.0
[M]+ 440.26697142 209.9
[M]- 440.26806858 209.9
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.