CID 24787528

Isofusidienol a

Structural Information

Molecular Formula
C16H12O6
SMILES
CC1=CC(=C2C(=C1)OC3=C(C2=O)C(=COC=C3)C(=O)OC)O
InChI
InChI=1S/C16H12O6/c1-8-5-10(17)14-12(6-8)22-11-3-4-21-7-9(16(19)20-2)13(11)15(14)18/h3-7,17H,1-2H3
InChIKey
NIGWURVKGDGBRS-UHFFFAOYSA-N
Compound name
methyl 10-hydroxy-8-methyl-11-oxooxepino[4,5-b]chromene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.0634 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.070676 160.0
[M+Na]+ 323.052618 169.8
[M-H]- 299.056124 168.2
[M+NH4]+ 318.097223 173.9
[M+K]+ 339.026558 174.4
[M+H-H2O]+ 283.060660 155.4
[M+HCOO]- 345.061601 178.7
[M+CH3COO]- 359.077251 203.7
[M+Na-2H]- 321.038066 167.2
[M]+ 300.06285142 164.7
[M]- 300.06394858 164.7
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.