CID 21115531

Schembl316476

Structural Information

Molecular Formula

C₁₂H₁₈O₇

SMILES

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

InChI

InChI=1S/C12H18O7/c1-7(3-9(13)14)5-11(17)19-12(18)6-8(2)4-10(15)16/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16)

InChIKey

NTVLILWXLOBPJP-UHFFFAOYSA-N

Compound name

5-(4-carboxy-3-methylbutanoyl)oxy-3-methyl-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 763
Patents: 274.10526 Da
Monoisotopic Mass: 0.3
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]+	275.112536	160.5
[M+Na]+	297.094478	164.0
[M-H]-	273.097984	157.2
[M+NH4]+	292.139083	174.5
[M+K]+	313.068418	164.7
[M+H-H2O]+	257.102520	155.1
[M+HCOO]-	319.103461	175.9
[M+CH3COO]-	333.119111	195.1
[M+Na-2H]-	295.079926	156.5
[M]+	274.10471142	163.6
[M]-	274.10580858	163.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe