CID 5466905

Nsc645393

Structural Information

Molecular Formula
C28H28N2O4
SMILES
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)OCC(=O)N3CCN(CC3)C4=CC=CC=C4
InChI
InChI=1S/C28H28N2O4/c1-33-25-14-10-23(11-15-25)27(31)16-9-22-7-12-26(13-8-22)34-21-28(32)30-19-17-29(18-20-30)24-5-3-2-4-6-24/h2-16H,17-21H2,1H3/b16-9+
InChIKey
AFCHMPVIQWGBKF-CXUHLZMHSA-N
Compound name
(E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.2049 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.21218 213.1
[M+Na]+ 479.19412 215.0
[M-H]- 455.19762 220.9
[M+NH4]+ 474.23872 216.8
[M+K]+ 495.16806 209.0
[M+H-H2O]+ 439.20216 199.2
[M+HCOO]- 501.20310 226.9
[M+CH3COO]- 515.21875 231.8
[M+Na-2H]- 477.17957 211.2
[M]+ 456.20435 210.8
[M]- 456.20545 210.8
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.