CID 210498

21263-39-8

Structural Information

Molecular Formula
C27H38N2O3
SMILES
CC(C)CCOC(CN1CCN(CC1)CCC(=O)C2=CC=C(C=C2)OC)C3=CC=CC=C3
InChI
InChI=1S/C27H38N2O3/c1-22(2)14-20-32-27(24-7-5-4-6-8-24)21-29-18-16-28(17-19-29)15-13-26(30)23-9-11-25(31-3)12-10-23/h4-12,22,27H,13-21H2,1-3H3
InChIKey
DBXHVVUGSBMTQA-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-3-[4-[2-(3-methylbutoxy)-2-phenylethyl]piperazin-1-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.28824 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.29552 212.2
[M+Na]+ 461.27746 211.9
[M-H]- 437.28096 216.3
[M+NH4]+ 456.32206 217.3
[M+K]+ 477.25140 207.4
[M+H-H2O]+ 421.28550 199.6
[M+HCOO]- 483.28644 224.0
[M+CH3COO]- 497.30209 232.7
[M+Na-2H]- 459.26291 208.1
[M]+ 438.28769 211.9
[M]- 438.28879 211.9
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.