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]+ 215.091396 143.1
[M+Na]+ 237.073338 150.4
[M-H]- 213.076844 144.8
[M+NH4]+ 232.117943 161.4
[M+K]+ 253.047278 149.7
[M+H-H2O]+ 197.081380 139.3
[M+HCOO]- 259.082321 159.7
[M+CH3COO]- 273.097971 181.7
[M+Na-2H]- 235.058786 146.4
[M]+ 214.08357142 142.1
[M]- 214.08466858 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.