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 186.5
[M+Na]+ 393.13085 194.2
[M-H]- 369.13435 191.2
[M+NH4]+ 388.17545 198.7
[M+K]+ 409.10479 191.1
[M+H-H2O]+ 353.13889 179.3
[M+HCOO]- 415.13983 200.1
[M+CH3COO]- 429.15548 213.2
[M+Na-2H]- 391.11630 187.8
[M]+ 370.14108 188.5
[M]- 370.14218 188.5
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