CID 25244459

Isoxanthohumol b

Structural Information

Molecular Formula
C21H22O6
SMILES
CC1(CC(C2=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)11-15(24)19-17(27-21)10-16(26-3)18(20(19)25)14(23)9-6-12-4-7-13(22)8-5-12/h4-10,15,22,24-25H,11H2,1-3H3/b9-6+
InChIKey
JMHUVLCRYBTWKZ-RMKNXTFCSA-N
Compound name
(E)-1-(4,5-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

0
References

2
Patents

370.14163 Da
Monoisotopic Mass

3.4
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

No literature data available for this compound.

Patent stripe

patents stripe