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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	311.127776	169.5
[M+Na]+	333.109718	179.9
[M-H]-	309.113224	175.7
[M+NH4]+	328.154323	189.8
[M+K]+	349.083658	175.5
[M+H-H2O]+	293.117760	163.9
[M+HCOO]-	355.118701	184.9
[M+CH3COO]-	369.134351	181.5
[M+Na-2H]-	331.095166	173.4
[M]+	310.11995142	171.4
[M]-	310.12104858	171.4

Literature stripe

literature stripe

Patent stripe

patents stripe