CID 90657447

2-succinyl-5-enolpyruvoyl-6-hydroxy-3-cyclohexene-1-carboxylate

Structural Information

Molecular Formula
C14H16O9
SMILES
C=C(C(=O)O)O[C@H]1CC=C([C@H]([C@@H]1O)C(=O)O)C(=O)CCC(=O)O
InChI
InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,9,11-12,18H,1,3-5H2,(H,16,17)(H,19,20)(H,21,22)/t9-,11+,12+/m0/s1
InChIKey
JKJGLRGLOMRXFN-MVWJERBFSA-N
Compound name
(1R,5S,6S)-5-(1-carboxyethenoxy)-2-(3-carboxypropanoyl)-6-hydroxycyclohex-2-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

0
Patents

328.07944 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.08672 165.7
[M+Na]+ 351.06866 169.0
[M-H]- 327.07216 163.1
[M+NH4]+ 346.11326 175.9
[M+K]+ 367.04260 168.4
[M+H-H2O]+ 311.07670 160.1
[M+HCOO]- 373.07764 177.4
[M+CH3COO]- 387.09329 201.9
[M+Na-2H]- 349.05411 160.5
[M]+ 328.07889 164.8
[M]- 328.07999 164.8
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.