CID 318797

Tanshinone ii b

Structural Information

Molecular Formula
C19H18O4
SMILES
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)CO
InChI
InChI=1S/C19H18O4/c1-10-8-23-18-12-5-6-13-11(4-3-7-19(13,2)9-20)15(12)17(22)16(21)14(10)18/h5-6,8,20H,3-4,7,9H2,1-2H3
InChIKey
XDUXBBDRILEIEZ-UHFFFAOYSA-N
Compound name
6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1647
References

411
Patents

310.1205 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12778 169.5
[M+Na]+ 333.10972 179.9
[M-H]- 309.11322 175.7
[M+NH4]+ 328.15432 189.8
[M+K]+ 349.08366 175.5
[M+H-H2O]+ 293.11776 163.9
[M+HCOO]- 355.11870 184.9
[M+CH3COO]- 369.13435 181.5
[M+Na-2H]- 331.09517 173.4
[M]+ 310.11995 171.4
[M]- 310.12105 171.4
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.