CID 44257536

2-hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan

Structural Information

Molecular Formula
C18H12O8
SMILES
COC1=C(C(=C2C(=C1)OC(=O)C3=C2OC4=CC5=C(C=C43)OCO5)OC)O
InChI
InChI=1S/C18H12O8/c1-21-12-5-11-14(17(22-2)15(12)19)16-13(18(20)26-11)7-3-9-10(24-6-23-9)4-8(7)25-16/h3-5,19H,6H2,1-2H3
InChIKey
POCRQIUFZUZJBZ-UHFFFAOYSA-N
Compound name
15-hydroxy-14,16-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.05322 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.06050 172.7
[M+Na]+ 379.04244 187.3
[M-H]- 355.04594 184.3
[M+NH4]+ 374.08704 188.0
[M+K]+ 395.01638 188.9
[M+H-H2O]+ 339.05048 169.1
[M+HCOO]- 401.05142 191.8
[M+CH3COO]- 415.06707 187.3
[M+Na-2H]- 377.02789 180.4
[M]+ 356.05267 187.8
[M]- 356.05377 187.8
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.