CID 5318349

Hydroxytanshinone iia

Structural Information

Molecular Formula
C19H18O4
SMILES
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C(CCC4(C)C)O
InChI
InChI=1S/C19H18O4/c1-9-8-23-18-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)17(22)16(21)13(9)18/h4-5,8,12,20H,6-7H2,1-3H3
InChIKey
UPCWCCRFMPIOAP-UHFFFAOYSA-N
Compound name
9-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

146
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 169.2
[M+Na]+ 333.10972 180.4
[M-H]- 309.11322 175.7
[M+NH4]+ 328.15432 189.8
[M+K]+ 349.08366 176.2
[M+H-H2O]+ 293.11776 163.8
[M+HCOO]- 355.11870 184.5
[M+CH3COO]- 369.13435 181.6
[M+Na-2H]- 331.09517 172.4
[M]+ 310.11995 171.5
[M]- 310.12105 171.5
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.