CID 127534

Cantharidin methylimide

Structural Information

Molecular Formula
C11H15NO3
SMILES
C[C@@]12[C@H]3CC[C@@H]([C@@]1(C(=O)N(C2=O)C)C)O3
InChI
InChI=1S/C11H15NO3/c1-10-6-4-5-7(15-6)11(10,2)9(14)12(3)8(10)13/h6-7H,4-5H2,1-3H3/t6-,7+,10+,11-
InChIKey
WUQNOBSCYAIJIH-FIPCFZRWSA-N
Compound name
(3aR,4S,7R,7aS)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

87
Patents

209.1052 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.112476 143.3
[M+Na]+ 232.094418 154.6
[M-H]- 208.097924 147.5
[M+NH4]+ 227.139023 171.9
[M+K]+ 248.068358 152.8
[M+H-H2O]+ 192.102460 141.5
[M+HCOO]- 254.103401 161.7
[M+CH3COO]- 268.119051 187.2
[M+Na-2H]- 230.079866 146.8
[M]+ 209.10465142 146.3
[M]- 209.10574858 146.3
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