CID 439273

3-dehydro-l-gulonate

Structural Information

Molecular Formula

C₆H₁₀O₇

SMILES

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

InChI

InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/t2-,3+,5-/m0/s1

InChIKey

WTAHRPBPWHCMHW-LWKDLAHASA-N

Compound name

(2S,4R,5S)-2,4,5,6-tetrahydroxy-3-oxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 25
Patents: 194.04265 Da
Monoisotopic Mass: -2.8
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]+	195.04993	138.6
[M+Na]+	217.03187	142.6
[M-H]-	193.03537	131.8
[M+NH4]+	212.07647	153.6
[M+K]+	233.00581	142.9
[M+H-H2O]+	177.03991	134.0
[M+HCOO]-	239.04085	151.7
[M+CH3COO]-	253.05650	172.6
[M+Na-2H]-	215.01732	136.7
[M]+	194.04210	135.8
[M]-	194.04320	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe