CID 121475

Cantharidic acid

Structural Information

Molecular Formula
C10H14O5
SMILES
C[C@]1([C@H]2CC[C@@H]([C@]1(C)C(=O)O)O2)C(=O)O
InChI
InChI=1S/C10H14O5/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6+,9+,10-
InChIKey
NMTNUQBORQILRK-XCVPVQRUSA-N
Compound name
(1S,2R,3S,4R)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

42
Patents

214.08412 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.09140 144.9
[M+Na]+ 237.07334 150.8
[M+NH4]+ 232.11794 153.8
[M+K]+ 253.04728 149.1
[M-H]- 213.07684 142.9
[M+Na-2H]- 235.05879 145.4
[M]+ 214.08357 144.9
[M]- 214.08467 144.9
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