CID 624381

Methyltanshinonate

Structural Information

Molecular Formula
C20H18O5
SMILES
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C(=O)OC
InChI
InChI=1S/C20H18O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,9H,4-5,8H2,1-3H3
InChIKey
YFDKIHAZVQFLRC-UHFFFAOYSA-N
Compound name
methyl 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

102
Patents

338.11542 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.12270 175.2
[M+Na]+ 361.10464 185.3
[M-H]- 337.10814 182.6
[M+NH4]+ 356.14924 194.8
[M+K]+ 377.07858 182.3
[M+H-H2O]+ 321.11268 169.3
[M+HCOO]- 383.11362 191.0
[M+CH3COO]- 397.12927 213.8
[M+Na-2H]- 359.09009 178.1
[M]+ 338.11487 179.2
[M]- 338.11597 179.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.