CID 5282219

Sofalcone

Structural Information

Molecular Formula
C27H30O6
SMILES
CC(=CCOC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)OCC=C(C)C)OCC(=O)O)C
InChI
InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+
InChIKey
GFWRVVCDTLRWPK-KPKJPENVSA-N
Compound name
2-[5-(3-methylbut-2-enoxy)-2-[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

89
References

11203
Patents

450.20422 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.21150 209.8
[M+Na]+ 473.19344 219.5
[M+NH4]+ 468.23804 212.5
[M+K]+ 489.16738 213.9
[M-H]- 449.19694 209.9
[M+Na-2H]- 471.17889 212.4
[M]+ 450.20367 210.8
[M]- 450.20477 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

literature stripe

Patent stripe

patents stripe