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]+ 339.159076 180.8
[M+Na]+ 361.141018 187.3
[M-H]- 337.144524 184.9
[M+NH4]+ 356.185623 193.2
[M+K]+ 377.114958 182.0
[M+H-H2O]+ 321.149060 173.2
[M+HCOO]- 383.150001 199.2
[M+CH3COO]- 397.165651 209.2
[M+Na-2H]- 359.126466 179.1
[M]+ 338.15125142 182.5
[M]- 338.15234858 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.