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

14
Patents

194.02153 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.02881 131.5
[M+Na]+ 217.01075 140.2
[M-H]- 193.01425 136.5
[M+NH4]+ 212.05535 150.4
[M+K]+ 232.98469 143.0
[M+H-H2O]+ 177.01879 128.3
[M+HCOO]- 239.01973 151.9
[M+CH3COO]- 253.03538 179.6
[M+Na-2H]- 214.99620 136.8
[M]+ 194.02098 130.5
[M]- 194.02208 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