CID 6433971

Mecinarone

Structural Information

Molecular Formula
C24H27NO6
SMILES
CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(=O)/C=C/C3=CC=C(C=C3)OC)OC)OC
InChI
InChI=1S/C24H27NO6/c1-25(2)13-15-31-23-20(19(26)11-8-16-6-9-17(27-3)10-7-16)21(28-4)18-12-14-30-22(18)24(23)29-5/h6-12,14H,13,15H2,1-5H3/b11-8+
InChIKey
WKEFCGWXBSXUOD-DHZHZOJOSA-N
Compound name
(E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

33
Patents

425.18384 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.19112 203.8
[M+Na]+ 448.17306 211.3
[M-H]- 424.17656 213.9
[M+NH4]+ 443.21766 215.8
[M+K]+ 464.14700 210.4
[M+H-H2O]+ 408.18110 194.9
[M+HCOO]- 470.18204 227.5
[M+CH3COO]- 484.19769 234.5
[M+Na-2H]- 446.15851 204.0
[M]+ 425.18329 216.6
[M]- 425.18439 216.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe