CID 323098

71368-51-9

Structural Information

Molecular Formula

C₂₁H₂₂O₉

SMILES

CC1=C(C(=C2C(=C1OC(=O)C)C3(C(=C(C(=O)CC3(O2)OC)C(=O)C)O)C)C(=O)C)O

InChI

InChI=1S/C21H22O9/c1-8-16(26)14(10(3)23)18-15(17(8)29-11(4)24)20(5)19(27)13(9(2)22)12(25)7-21(20,28-6)30-18/h26-27H,7H2,1-6H3

InChIKey

CWWAWNMPYSUDKT-UHFFFAOYSA-N

Compound name

(4,8-diacetyl-3,9-dihydroxy-5a-methoxy-2,9a-dimethyl-7-oxo-6H-dibenzofuran-1-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 418.12637 Da
Monoisotopic Mass: 1.9
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]+	419.133646	185.8
[M+Na]+	441.115588	195.6
[M-H]-	417.119094	190.2
[M+NH4]+	436.160193	201.9
[M+K]+	457.089528	195.8
[M+H-H2O]+	401.123630	183.1
[M+HCOO]-	463.124571	198.6
[M+CH3COO]-	477.140221	227.1
[M+Na-2H]-	439.101036	186.2
[M]+	418.12582142	195.1
[M]-	418.12691858	195.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.