CID 5282934

Digitoxic acid

Structural Information

Molecular Formula

C₆H₁₂O₅

SMILES

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

InChI

InChI=1S/C6H12O5/c1-3(7)6(11)4(8)2-5(9)10/h3-4,6-8,11H,2H2,1H3,(H,9,10)

InChIKey

GANHVRLFUFUPED-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxyhexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 84
Patents: 164.06847 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]+	165.075746	135.3
[M+Na]+	187.057688	140.0
[M-H]-	163.061194	130.0
[M+NH4]+	182.102293	152.6
[M+K]+	203.031628	139.9
[M+H-H2O]+	147.065730	131.0
[M+HCOO]-	209.066671	150.3
[M+CH3COO]-	223.082321	170.0
[M+Na-2H]-	185.043136	135.0
[M]+	164.06792142	132.8
[M]-	164.06901858	132.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe