CID 5944

Cantharidin

Structural Information

Molecular Formula
C10H12O4
SMILES
C[C@@]12[C@H]3CC[C@@H]([C@@]1(C(=O)OC2=O)C)O3
InChI
InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-
InChIKey
DHZBEENLJMYSHQ-XCVPVQRUSA-N
Compound name
(1S,2R,6S,7R)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

945
References

6589
Patents

196.07356 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.08084 137.2
[M+Na]+ 219.06278 148.1
[M-H]- 195.06628 143.1
[M+NH4]+ 214.10738 165.9
[M+K]+ 235.03672 147.7
[M+H-H2O]+ 179.07082 136.9
[M+HCOO]- 241.07176 156.3
[M+CH3COO]- 255.08741 182.8
[M+Na-2H]- 217.04823 143.2
[M]+ 196.07301 141.0
[M]- 196.07411 141.0
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

No patent data available for this compound.