CID 6452352

51152-27-3

Structural Information

Molecular Formula

C₁₄H₂₄O₇

SMILES

CCCCC(CC)COC(=O)CC(CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C14H24O7/c1-3-5-6-10(4-2)9-21-12(17)8-14(20,13(18)19)7-11(15)16/h10,20H,3-9H2,1-2H3,(H,15,16)(H,18,19)

InChIKey

NWMWIZWLHXMUGJ-UHFFFAOYSA-N

Compound name

2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 301
Patents: 304.1522 Da
Monoisotopic Mass: 1.4
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]+	305.159476	170.8
[M+Na]+	327.141418	173.3
[M-H]-	303.144924	165.8
[M+NH4]+	322.186023	175.0
[M+K]+	343.115358	172.9
[M+H-H2O]+	287.149460	165.5
[M+HCOO]-	349.150401	178.7
[M+CH3COO]-	363.166051	198.4
[M+Na-2H]-	325.126866	168.7
[M]+	304.15165142	174.3
[M]-	304.15274858	174.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe