CID 109475

Pentaric acid

Structural Information

Molecular Formula

C₅H₈O₇

SMILES

C(C(C(=O)O)O)(C(C(=O)O)O)O

InChI

InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)

InChIKey

NPTTZSYLTYJCPR-UHFFFAOYSA-N

Compound name

2,3,4-trihydroxypentanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1337
Patents: 180.02701 Da
Monoisotopic Mass: -2.5
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]+	181.03429	134.0
[M+Na]+	203.01623	138.4
[M-H]-	179.01973	127.4
[M+NH4]+	198.06083	149.5
[M+K]+	218.99017	138.9
[M+H-H2O]+	163.02427	129.6
[M+HCOO]-	225.02521	147.5
[M+CH3COO]-	239.04086	169.6
[M+Na-2H]-	201.00168	132.7
[M]+	180.02646	130.8
[M]-	180.02756	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe