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]+ 303.15908 164.5
[M+Na]+ 325.14102 173.5
[M-H]- 301.14452 169.2
[M+NH4]+ 320.18562 183.6
[M+K]+ 341.11496 170.3
[M+H-H2O]+ 285.14906 159.5
[M+HCOO]- 347.15000 182.1
[M+CH3COO]- 361.16565 209.7
[M+Na-2H]- 323.12647 165.0
[M]+ 302.15125 167.3
[M]- 302.15235 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.