CID 9855868

Kainate lactone

Structural Information

Molecular Formula
C10H15NO4
SMILES
CC1([C@H]2CN[C@@H]([C@H]2CC(=O)O1)C(=O)O)C
InChI
InChI=1S/C10H15NO4/c1-10(2)6-4-11-8(9(13)14)5(6)3-7(12)15-10/h5-6,8,11H,3-4H2,1-2H3,(H,13,14)/t5-,6-,8-/m0/s1
InChIKey
GPHFPCZKKXKXCJ-HAFWLYHUSA-N
Compound name
(1S,3aR,7aS)-4,4-dimethyl-6-oxo-1,2,3,3a,7,7a-hexahydropyrano[3,4-c]pyrrole-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

213.10011 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.107386 145.4
[M+Na]+ 236.089328 152.6
[M-H]- 212.092834 146.3
[M+NH4]+ 231.133933 165.0
[M+K]+ 252.063268 151.2
[M+H-H2O]+ 196.097370 141.2
[M+HCOO]- 258.098311 159.3
[M+CH3COO]- 272.113961 181.6
[M+Na-2H]- 234.074776 148.0
[M]+ 213.09956142 142.2
[M]- 213.10065858 142.2
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

No patent data available for this compound.