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
7
Annotation Hits

467
References

3622
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 183.7
[M+Na]+ 377.13595 190.3
[M-H]- 353.13945 186.7
[M+NH4]+ 372.18055 194.8
[M+K]+ 393.10989 185.1
[M+H-H2O]+ 337.14399 176.3
[M+HCOO]- 399.14493 200.6
[M+CH3COO]- 413.16058 210.5
[M+Na-2H]- 375.12140 180.9
[M]+ 354.14618 185.3
[M]- 354.14728 185.3
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