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

81
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

literature stripe

Patent stripe

patents stripe