CID 5321811

Bavacoumestan a

Structural Information

Molecular Formula
C20H16O6
SMILES
CC1(C(CC2=CC3=C(C=C2O1)OC4=C3C(=O)OC5=C4C=CC(=C5)O)O)C
InChI
InChI=1S/C20H16O6/c1-20(2)16(22)6-9-5-12-15(8-13(9)26-20)24-18-11-4-3-10(21)7-14(11)25-19(23)17(12)18/h3-5,7-8,16,21-22H,6H2,1-2H3
InChIKey
RPMMXKVPBSLSDA-UHFFFAOYSA-N
Compound name
6,17-dihydroxy-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,9,14(19),15,17-heptaen-21-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

352.0947 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.10198 177.2
[M+Na]+ 375.08392 191.4
[M-H]- 351.08742 186.2
[M+NH4]+ 370.12852 193.6
[M+K]+ 391.05786 189.7
[M+H-H2O]+ 335.09196 170.7
[M+HCOO]- 397.09290 192.6
[M+CH3COO]- 411.10855 190.2
[M+Na-2H]- 373.06937 185.6
[M]+ 352.09415 186.1
[M]- 352.09525 186.1
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

patents stripe