CID 10317069

Xanthohumol d

Structural Information

Molecular Formula
C21H22O6
SMILES
CC(=C)C(CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)O
InChI
InChI=1S/C21H22O6/c1-12(2)17(24)10-15-18(25)11-19(27-3)20(21(15)26)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,11,17,22,24-26H,1,10H2,2-3H3/b9-6+
InChIKey
IIWLGOCXDBSFCM-RMKNXTFCSA-N
Compound name
(E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

54
Patents

370.14163 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.14891 186.2
[M+Na]+ 393.13085 191.7
[M-H]- 369.13435 187.7
[M+NH4]+ 388.17545 195.6
[M+K]+ 409.10479 187.2
[M+H-H2O]+ 353.13889 178.9
[M+HCOO]- 415.13983 200.7
[M+CH3COO]- 429.15548 212.3
[M+Na-2H]- 391.11630 181.8
[M]+ 370.14108 186.9
[M]- 370.14218 186.9
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