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]+ 399.14385 191.1
[M+Na]+ 421.12579 197.3
[M-H]- 397.12929 195.4
[M+NH4]+ 416.17039 200.8
[M+K]+ 437.09973 194.3
[M+H-H2O]+ 381.13383 183.0
[M+HCOO]- 443.13477 208.8
[M+CH3COO]- 457.15042 219.8
[M+Na-2H]- 419.11124 187.5
[M]+ 398.13602 196.4
[M]- 398.13712 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.