CID 135565816

Acetyl shikonin

Structural Information

Molecular Formula
C18H18O6
SMILES
CC(=CC[C@H](C1=CC(=C2C(=O)C=CC(=O)C2=C1O)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/h4-6,8,15,22-23H,7H2,1-3H3/t15-/m1/s1
InChIKey
ZSHRYNLKHZXANX-OAHLLOKOSA-N
Compound name
[(1R)-1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

77
References

0
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

No patent data available for this compound.