CID 25245324

Xanthohumol e

Structural Information

Molecular Formula
C25H26O5
SMILES
CC(=CCC1=C(C(=C2C(=C1O)C=CC(O2)(C)C)C(=O)/C=C/C3=CC=C(C=C3)O)O)C
InChI
InChI=1S/C25H26O5/c1-15(2)5-11-18-22(28)19-13-14-25(3,4)30-24(19)21(23(18)29)20(27)12-8-16-6-9-17(26)10-7-16/h5-10,12-14,26,28-29H,11H2,1-4H3/b12-8+
InChIKey
KRZGSPKDWYNTHE-XYOKQWHBSA-N
Compound name
(E)-1-[5,7-dihydroxy-2,2-dimethyl-6-(3-methylbut-2-enyl)chromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

406.178 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.18528 199.3
[M+Na]+ 429.16722 206.5
[M-H]- 405.17072 203.8
[M+NH4]+ 424.21182 210.1
[M+K]+ 445.14116 201.8
[M+H-H2O]+ 389.17526 191.9
[M+HCOO]- 451.17620 212.1
[M+CH3COO]- 465.19185 222.0
[M+Na-2H]- 427.15267 198.1
[M]+ 406.17745 201.2
[M]- 406.17855 201.2
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