CID 9799506

Xanthohumol b

Structural Information

Molecular Formula
C21H22O6
SMILES
CC1(C(CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C/C3=CC=C(C=C3)O)O)O)C
InChI
InChI=1S/C21H22O6/c1-21(2)18(24)10-14-16(27-21)11-17(26-3)19(20(14)25)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-25H,10H2,1-3H3/b9-6+
InChIKey
GUQGMEWOCKDLDE-RMKNXTFCSA-N
Compound name
(E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

114
Patents

370.14163 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.14891 186.4
[M+Na]+ 393.13085 198.9
[M+NH4]+ 388.17545 193.2
[M+K]+ 409.10479 192.0
[M-H]- 369.13435 189.5
[M+Na-2H]- 391.11630 190.7
[M]+ 370.14108 189.1
[M]- 370.14218 189.1
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