CID 15410693

Isoxanthohumol(helichrysum)

Structural Information

Molecular Formula
C21H22O4
SMILES
CC(=CCC1=C(C=C(C(=C1O)C(=O)/C=C/C2=CC=CC=C2)O)OC)C
InChI
InChI=1S/C21H22O4/c1-14(2)9-11-16-19(25-3)13-18(23)20(21(16)24)17(22)12-10-15-7-5-4-6-8-15/h4-10,12-13,23-24H,11H2,1-3H3/b12-10+
InChIKey
VNKGJUSYZMFRJX-ZRDIBKRKSA-N
Compound name
(E)-1-[2,6-dihydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.1518 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15908 180.8
[M+Na]+ 361.14102 187.3
[M-H]- 337.14452 184.9
[M+NH4]+ 356.18562 193.2
[M+K]+ 377.11496 182.0
[M+H-H2O]+ 321.14906 173.2
[M+HCOO]- 383.15000 199.2
[M+CH3COO]- 397.16565 209.2
[M+Na-2H]- 359.12647 179.1
[M]+ 338.15125 182.5
[M]- 338.15235 182.5
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

No patent data available for this compound.