CID 32464

Acetylshikonin

Structural Information

Molecular Formula
C18H18O6
SMILES
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C
InChI
InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3
InChIKey
WNFXUXZJJKTDOZ-UHFFFAOYSA-N
Compound name
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

67
References

758
Patents

330.11035 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11763 171.8
[M+Na]+ 353.09957 179.1
[M-H]- 329.10307 173.9
[M+NH4]+ 348.14417 185.7
[M+K]+ 369.07351 176.2
[M+H-H2O]+ 313.10761 165.9
[M+HCOO]- 375.10855 187.6
[M+CH3COO]- 389.12420 208.5
[M+Na-2H]- 351.08502 170.2
[M]+ 330.10980 174.5
[M]- 330.11090 174.5
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

patents stripe