CID 71437624

Stipitalide

Structural Information

Molecular Formula
C9H6O5
SMILES
C1C2=CC(=O)C(=CC(=C2C(=O)O1)O)O
InChI
InChI=1S/C9H6O5/c10-5-1-4-3-14-9(13)8(4)7(12)2-6(5)11/h1-2,12H,3H2,(H,10,11)
InChIKey
FZWZZYUAWYMFBS-UHFFFAOYSA-N
Compound name
6,8-dihydroxy-3H-cyclohepta[c]furan-1,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

10
Patents

194.02153 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.028806 131.5
[M+Na]+ 217.010748 140.2
[M-H]- 193.014254 136.5
[M+NH4]+ 212.055353 150.4
[M+K]+ 232.984688 143.0
[M+H-H2O]+ 177.018790 128.3
[M+HCOO]- 239.019731 151.9
[M+CH3COO]- 253.035381 179.6
[M+Na-2H]- 214.996196 136.8
[M]+ 194.02098142 130.5
[M]- 194.02207858 130.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe