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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13365 185.8
[M+Na]+ 441.11559 195.6
[M-H]- 417.11909 190.2
[M+NH4]+ 436.16019 201.9
[M+K]+ 457.08953 195.8
[M+H-H2O]+ 401.12363 183.1
[M+HCOO]- 463.12457 198.6
[M+CH3COO]- 477.14022 227.1
[M+Na-2H]- 439.10104 186.2
[M]+ 418.12582 195.1
[M]- 418.12692 195.1
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

No patent data available for this compound.