CID 98914

Deoxyshikonin

Structural Information

Molecular Formula
C16H16O4
SMILES
CC(=CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C
InChI
InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3
InChIKey
VOMDIEGPEURZJO-UHFFFAOYSA-N
Compound name
5,8-dihydroxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

16
References

353
Patents

272.10486 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.112136 159.4
[M+Na]+ 295.094078 168.3
[M-H]- 271.097584 161.8
[M+NH4]+ 290.138683 176.2
[M+K]+ 311.068018 163.7
[M+H-H2O]+ 255.102120 153.9
[M+HCOO]- 317.103061 177.4
[M+CH3COO]- 331.118711 197.4
[M+Na-2H]- 293.079526 160.8
[M]+ 272.10431142 160.5
[M]- 272.10540858 160.5
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