CID 479503

Shikonin

Structural Information

Molecular Formula
C16H16O5
SMILES
CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C
InChI
InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1
InChIKey
NEZONWMXZKDMKF-SNVBAGLBSA-N
Compound name
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

855
References

9533
Patents

288.09976 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.107036 162.6
[M+Na]+ 311.088978 170.6
[M-H]- 287.092484 163.6
[M+NH4]+ 306.133583 177.8
[M+K]+ 327.062918 166.5
[M+H-H2O]+ 271.097020 157.3
[M+HCOO]- 333.097961 178.2
[M+CH3COO]- 347.113611 198.4
[M+Na-2H]- 309.074426 162.5
[M]+ 288.09921142 162.7
[M]- 288.10030858 162.7
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