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]+ 439.295516 212.2
[M+Na]+ 461.277458 211.9
[M-H]- 437.280964 216.3
[M+NH4]+ 456.322063 217.3
[M+K]+ 477.251398 207.4
[M+H-H2O]+ 421.285500 199.6
[M+HCOO]- 483.286441 224.0
[M+CH3COO]- 497.302091 232.7
[M+Na-2H]- 459.262906 208.1
[M]+ 438.28769142 211.9
[M]- 438.28878858 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.