CID 122306

D-glucaro-1,4-lactone

Structural Information

Molecular Formula

C₆H₈O₇

SMILES

[C@H]1([C@H](C(=O)O[C@@H]1[C@@H](C(=O)O)O)O)O

InChI

InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4+/m1/s1

InChIKey

XECPAIJNBXCOBO-MMPJQOAZSA-N

Compound name

(2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 92
References: 1241
Patents: 192.02701 Da
Monoisotopic Mass: -1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	193.034286	134.4
[M+Na]+	215.016228	141.3
[M-H]-	191.019734	133.7
[M+NH4]+	210.060833	151.4
[M+K]+	230.990168	141.5
[M+H-H2O]+	175.024270	130.4
[M+HCOO]-	237.025211	150.4
[M+CH3COO]-	251.040861	172.2
[M+Na-2H]-	213.001676	135.1
[M]+	192.02646142	132.8
[M]-	192.02755858	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe