CID 114917

Tanshinone i

Structural Information

Molecular Formula
C18H12O3
SMILES
CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4C
InChI
InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3
InChIKey
AIGAZQPHXLWMOJ-UHFFFAOYSA-N
Compound name
1,6-dimethylnaphtho[1,2-g][1]benzofuran-10,11-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1655
References

5168
Patents

276.07864 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.08592 159.1
[M+Na]+ 299.06786 172.6
[M-H]- 275.07136 167.9
[M+NH4]+ 294.11246 179.9
[M+K]+ 315.04180 168.1
[M+H-H2O]+ 259.07590 153.2
[M+HCOO]- 321.07684 180.7
[M+CH3COO]- 335.09249 173.6
[M+Na-2H]- 297.05331 165.3
[M]+ 276.07809 165.0
[M]- 276.07919 165.0
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