CID 6446327

Brn 0863172

Structural Information

Molecular Formula
C23H33N3O5
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)N2CCN(CC2)CC(=O)N3CCCCCC3
InChI
InChI=1S/C23H33N3O5/c1-30-19-15-18(16-20(31-2)23(19)29)7-8-21(27)26-13-11-24(12-14-26)17-22(28)25-9-5-3-4-6-10-25/h7-8,15-16,29H,3-6,9-14,17H2,1-2H3/b8-7+
InChIKey
WXBSCAIHDQWKBV-BQYQJAHWSA-N
Compound name
(E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.24203 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.24931 203.4
[M+Na]+ 454.23125 203.4
[M-H]- 430.23475 206.8
[M+NH4]+ 449.27585 207.0
[M+K]+ 470.20519 204.6
[M+H-H2O]+ 414.23929 191.4
[M+HCOO]- 476.24023 211.4
[M+CH3COO]- 490.25588 224.7
[M+Na-2H]- 452.21670 198.3
[M]+ 431.24148 196.4
[M]- 431.24258 196.4
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.