CID 5321820

Bavacoumestan b

Structural Information

Molecular Formula
C20H16O6
SMILES
CC(C)(C1CC2=CC3=C(C=C2O1)OC4=C3C(=O)OC5=C4C=CC(=C5)O)O
InChI
InChI=1S/C20H16O6/c1-20(2,23)16-6-9-5-12-15(8-13(9)24-16)25-18-11-4-3-10(21)7-14(11)26-19(22)17(12)18/h3-5,7-8,16,21,23H,6H2,1-2H3
InChIKey
PUGPPUXRVZRDGR-UHFFFAOYSA-N
Compound name
16-hydroxy-6-(2-hydroxypropan-2-yl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,8,13(18),14,16-heptaen-20-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]+ 353.101976 176.9
[M+Na]+ 375.083918 190.0
[M-H]- 351.087424 186.1
[M+NH4]+ 370.128523 193.1
[M+K]+ 391.057858 188.8
[M+H-H2O]+ 335.091960 173.6
[M+HCOO]- 397.092901 193.1
[M+CH3COO]- 411.108551 190.1
[M+Na-2H]- 373.069366 184.4
[M]+ 352.09415142 186.8
[M]- 352.09524858 186.8
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