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
(1R,2S,6R,7S)-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

944
References

6751
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

literature stripe

Patent stripe

patents stripe