CID 91753952

Deoxyadlupulone

Structural Information

Molecular Formula
C21H30O4
SMILES
CCC(C)C(=O)C1=C(C(=C(C(=C1O)CC=C(C)C)O)CC=C(C)C)O
InChI
InChI=1S/C21H30O4/c1-7-14(6)18(22)17-20(24)15(10-8-12(2)3)19(23)16(21(17)25)11-9-13(4)5/h8-9,14,23-25H,7,10-11H2,1-6H3
InChIKey
VXESUOYBWMDWCJ-UHFFFAOYSA-N
Compound name
2-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

346.21442 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.22170 187.5
[M+Na]+ 369.20364 196.1
[M+NH4]+ 364.24824 191.0
[M+K]+ 385.17758 192.3
[M-H]- 345.20714 185.5
[M+Na-2H]- 367.18909 186.7
[M]+ 346.21387 187.7
[M]- 346.21497 187.7
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