CID 6445356

Retronecic acid lactone

Structural Information

Molecular Formula
C10H14O5
SMILES
C/C=C/1\C[C@H]([C@](OC1=O)(CO)C(=O)O)C
InChI
InChI=1S/C10H14O5/c1-3-7-4-6(2)10(5-11,9(13)14)15-8(7)12/h3,6,11H,4-5H2,1-2H3,(H,13,14)/b7-3+/t6-,10-/m1/s1
InChIKey
JZDOPVJGRYDTPH-YDPIVCLTSA-N
Compound name
(2S,3R,5E)-5-ethylidene-2-(hydroxymethyl)-3-methyl-6-oxooxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.08412 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.09140 143.1
[M+Na]+ 237.07334 150.4
[M-H]- 213.07684 144.8
[M+NH4]+ 232.11794 161.4
[M+K]+ 253.04728 149.7
[M+H-H2O]+ 197.08138 139.3
[M+HCOO]- 259.08232 159.7
[M+CH3COO]- 273.09797 181.7
[M+Na-2H]- 235.05879 146.4
[M]+ 214.08357 142.1
[M]- 214.08467 142.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.