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 145.9
[M+Na]+ 237.07334 154.8
[M+NH4]+ 232.11794 152.5
[M+K]+ 253.04728 150.1
[M-H]- 213.07684 145.5
[M+Na-2H]- 235.05879 148.0
[M]+ 214.08357 146.7
[M]- 214.08467 146.7
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.