CID 3069073

Shikonin propionate

Structural Information

Molecular Formula
C19H20O6
SMILES
CCC(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
InChI
InChI=1S/C19H20O6/c1-4-16(23)25-15(8-5-10(2)3)11-9-14(22)17-12(20)6-7-13(21)18(17)19(11)24/h5-7,9,15,20-21H,4,8H2,1-3H3
InChIKey
DLBQFLWCDFTEQG-UHFFFAOYSA-N
Compound name
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

344.12598 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.13326 178.5
[M+Na]+ 367.11520 188.5
[M+NH4]+ 362.15980 182.6
[M+K]+ 383.08914 184.8
[M-H]- 343.11870 177.1
[M+Na-2H]- 365.10065 178.9
[M]+ 344.12543 179.1
[M]- 344.12653 179.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe