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

1
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

patents stripe