CID 6440904

Isatinecic acid

Structural Information

Molecular Formula

C₁₀H₁₆O₆

SMILES

C/C=C(/C[C@@H](C)[C@](CO)(C(=O)O)O)\C(=O)O

InChI

InChI=1S/C10H16O6/c1-3-7(8(12)13)4-6(2)10(16,5-11)9(14)15/h3,6,11,16H,4-5H2,1-2H3,(H,12,13)(H,14,15)/b7-3-/t6-,10-/m1/s1

InChIKey

WGBRYLLSVMNVMD-KZQRQWSDSA-N

Compound name

(2S,3R,5Z)-5-ethylidene-2-hydroxy-2-(hydroxymethyl)-3-methylhexanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 0
Patents: 232.09468 Da
Monoisotopic Mass: -0.2
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]+	233.101956	151.2
[M+Na]+	255.083898	155.1
[M-H]-	231.087404	145.5
[M+NH4]+	250.128503	165.8
[M+K]+	271.057838	154.1
[M+H-H2O]+	215.091940	147.0
[M+HCOO]-	277.092881	164.1
[M+CH3COO]-	291.108531	182.1
[M+Na-2H]-	253.069346	150.2
[M]+	232.09413142	149.7
[M]-	232.09522858	149.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.