CID 42608126

Agecorynin b

Structural Information

Molecular Formula
C21H22O9
SMILES
COC1=CC(=CC2=C1OCO2)C3CC(=O)C4=C(O3)C(=C(C(=C4OC)OC)OC)OC
InChI
InChI=1S/C21H22O9/c1-23-13-6-10(7-14-16(13)29-9-28-14)12-8-11(22)15-17(24-2)19(25-3)21(27-5)20(26-4)18(15)30-12/h6-7,12H,8-9H2,1-5H3
InChIKey
PKKWZACWYPOGSA-UHFFFAOYSA-N
Compound name
5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.12637 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13365 193.9
[M+Na]+ 441.11559 203.1
[M-H]- 417.11909 205.3
[M+NH4]+ 436.16019 204.4
[M+K]+ 457.08953 205.9
[M+H-H2O]+ 401.12363 186.8
[M+HCOO]- 463.12457 210.3
[M+CH3COO]- 477.14022 229.2
[M+Na-2H]- 439.10104 196.2
[M]+ 418.12582 206.6
[M]- 418.12692 206.6
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.