CID 14427375

6-acetyldihydrostemonal

Structural Information

Molecular Formula
C21H20O9
SMILES
CC(=O)OC1C2C(C3=CC(=C(C=C3O1)OC)OC)C(=O)C4=C(C=C(C=C4O2)OC)O
InChI
InChI=1S/C21H20O9/c1-9(22)28-21-20-17(11-7-14(26-3)15(27-4)8-13(11)30-21)19(24)18-12(23)5-10(25-2)6-16(18)29-20/h5-8,17,20-21,23H,1-4H3
InChIKey
ZJUMLMKXRQIPRS-UHFFFAOYSA-N
Compound name
(11-hydroxy-2,3,9-trimethoxy-12-oxo-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-6-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.11072 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.11800 191.5
[M+Na]+ 439.09994 199.9
[M-H]- 415.10344 198.1
[M+NH4]+ 434.14454 201.7
[M+K]+ 455.07388 201.4
[M+H-H2O]+ 399.10798 182.9
[M+HCOO]- 461.10892 203.7
[M+CH3COO]- 475.12457 228.9
[M+Na-2H]- 437.08539 195.1
[M]+ 416.11017 200.8
[M]- 416.11127 200.8
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.