CID 164676

Tanshinone iia

Structural Information

Molecular Formula
C19H18O3
SMILES
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C
InChI
InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3
InChIKey
HYXITZLLTYIPOF-UHFFFAOYSA-N
Compound name
1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1680
References

2761
Patents

294.12558 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.13286 166.0
[M+Na]+ 317.11480 177.1
[M-H]- 293.11830 173.6
[M+NH4]+ 312.15940 187.8
[M+K]+ 333.08874 172.7
[M+H-H2O]+ 277.12284 160.1
[M+HCOO]- 339.12378 182.7
[M+CH3COO]- 353.13943 178.9
[M+Na-2H]- 315.10025 170.0
[M]+ 294.12503 168.1
[M]- 294.12613 168.1
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