CID 44150960

73545-14-9

Structural Information

Molecular Formula

C₁₄H₂₀O₇

SMILES

CCCCCCC1C(=O)C(CC1(C(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C14H20O7/c1-2-3-4-5-6-9-10(15)8(11(16)17)7-14(9,12(18)19)13(20)21/h8-9H,2-7H2,1H3,(H,16,17)(H,18,19)(H,20,21)

InChIKey

UNYHQIUQNUYVSY-UHFFFAOYSA-N

Compound name

5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 300.1209 Da
Monoisotopic Mass: 2.6
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]+	301.128176	165.0
[M+Na]+	323.110118	170.1
[M-H]-	299.113624	164.0
[M+NH4]+	318.154723	181.5
[M+K]+	339.084058	168.3
[M+H-H2O]+	283.118160	161.4
[M+HCOO]-	345.119101	180.2
[M+CH3COO]-	359.134751	197.1
[M+Na-2H]-	321.095566	161.9
[M]+	300.12035142	165.9
[M]-	300.12144858	165.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.