CID 639665

Xanthohumol

Structural Information

Molecular Formula
C21H22O5
SMILES
CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C
InChI
InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
InChIKey
ORXQGKIUCDPEAJ-YRNVUSSQSA-N
Compound name
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

460
References

3432
Patents

354.14673 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.15401 185.7
[M+Na]+ 377.13595 197.5
[M+NH4]+ 372.18055 190.1
[M+K]+ 393.10989 192.1
[M-H]- 353.13945 186.6
[M+Na-2H]- 375.12140 189.3
[M]+ 354.14618 187.4
[M]- 354.14728 187.4
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

patents stripe