CID 10402654

Heliotropinone a

Structural Information

Molecular Formula
C18H22O4
SMILES
CC(=C)C1CC2=C(CC1(C)C=C)C(=O)C(=C(C2=O)OC)OC
InChI
InChI=1S/C18H22O4/c1-7-18(4)9-12-11(8-13(18)10(2)3)14(19)16(21-5)17(22-6)15(12)20/h7,13H,1-2,8-9H2,3-6H3
InChIKey
KUMTUFPJQNENGL-UHFFFAOYSA-N
Compound name
7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

302.1518 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.159076 164.5
[M+Na]+ 325.141018 173.5
[M-H]- 301.144524 169.2
[M+NH4]+ 320.185623 183.6
[M+K]+ 341.114958 170.3
[M+H-H2O]+ 285.149060 159.5
[M+HCOO]- 347.150001 182.1
[M+CH3COO]- 361.165651 209.7
[M+Na-2H]- 323.126466 165.0
[M]+ 302.15125142 167.3
[M]- 302.15234858 167.3
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.