CID 6448352

(trimethoxy-3,4,5 cinnamoyl)piperazine-3 (benzodioxanne-1,4-yl-5)oxymethyl-2 propanol-1 hcl

Structural Information

Molecular Formula
C28H36N2O8
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCN(CC2)CC(CO)COC3=CC=CC4=C3OCCO4
InChI
InChI=1S/C28H36N2O8/c1-33-24-15-20(16-25(34-2)27(24)35-3)7-8-26(32)30-11-9-29(10-12-30)17-21(18-31)19-38-23-6-4-5-22-28(23)37-14-13-36-22/h4-8,15-16,21,31H,9-14,17-19H2,1-3H3/b8-7+
InChIKey
WHYBBIVLCYDYNP-BQYQJAHWSA-N
Compound name
(E)-1-[4-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxymethyl)-3-hydroxypropyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.2472 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.25448 228.9
[M+Na]+ 551.23642 229.4
[M-H]- 527.23992 234.3
[M+NH4]+ 546.28102 227.9
[M+K]+ 567.21036 229.0
[M+H-H2O]+ 511.24446 215.8
[M+HCOO]- 573.24540 235.5
[M+CH3COO]- 587.26105 245.2
[M+Na-2H]- 549.22187 225.8
[M]+ 528.24665 232.2
[M]- 528.24775 232.2
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.