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]+ 441.27480 212.4
[M+Na]+ 463.25674 214.9
[M-H]- 439.26024 214.3
[M+NH4]+ 458.30134 216.7
[M+K]+ 479.23068 209.0
[M+H-H2O]+ 423.26478 202.1
[M+HCOO]- 485.26572 220.6
[M+CH3COO]- 499.28137 227.3
[M+Na-2H]- 461.24219 209.0
[M]+ 440.26697 209.9
[M]- 440.26807 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.