CID 42607633

3'-angeloyloxy-4',6'-dihydroxy-2',5'-dimethoxychalcone

Structural Information

Molecular Formula
C22H22O7
SMILES
C/C=C(/C)\C(=O)OC1=C(C(=C(C(=C1O)OC)O)C(=O)/C=C/C2=CC=CC=C2)OC
InChI
InChI=1S/C22H22O7/c1-5-13(2)22(26)29-21-18(25)20(28-4)17(24)16(19(21)27-3)15(23)12-11-14-9-7-6-8-10-14/h5-12,24-25H,1-4H3/b12-11+,13-5-
InChIKey
VAKBZJXPGKSDQT-BDVHTTMESA-N
Compound name
[2,4-dihydroxy-3,6-dimethoxy-5-[(E)-3-phenylprop-2-enoyl]phenyl] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.13657 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.143846 191.1
[M+Na]+ 421.125788 197.3
[M-H]- 397.129294 195.4
[M+NH4]+ 416.170393 200.8
[M+K]+ 437.099728 194.3
[M+H-H2O]+ 381.133830 183.0
[M+HCOO]- 443.134771 208.8
[M+CH3COO]- 457.150421 219.8
[M+Na-2H]- 419.111236 187.5
[M]+ 398.13602142 196.4
[M]- 398.13711858 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

literature stripe

Patent stripe

No patent data available for this compound.