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]+ 311.127776 169.2
[M+Na]+ 333.109718 180.4
[M-H]- 309.113224 175.7
[M+NH4]+ 328.154323 189.8
[M+K]+ 349.083658 176.2
[M+H-H2O]+ 293.117760 163.8
[M+HCOO]- 355.118701 184.5
[M+CH3COO]- 369.134351 181.6
[M+Na-2H]- 331.095166 172.4
[M]+ 310.11995142 171.5
[M]- 310.12104858 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

literature stripe

Patent stripe

patents stripe