CID 101531189

Ns00064346

Structural Information

Molecular Formula

C₁₉H₂₈O₈

SMILES

CC(COC(=O)C1CCCCC1C(=O)O)OC(=O)C2CCCCC2C(=O)O

InChI

InChI=1S/C19H28O8/c1-11(27-19(25)15-9-5-3-7-13(15)17(22)23)10-26-18(24)14-8-4-2-6-12(14)16(20)21/h11-15H,2-10H2,1H3,(H,20,21)(H,22,23)

InChIKey

JUHNWETULOPXFP-UHFFFAOYSA-N

Compound name

2-[2-(2-carboxycyclohexanecarbonyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 384.1784 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]+	385.185676	186.3
[M+Na]+	407.167618	184.7
[M-H]-	383.171124	187.5
[M+NH4]+	402.212223	195.0
[M+K]+	423.141558	184.9
[M+H-H2O]+	367.175660	179.2
[M+HCOO]-	429.176601	194.6
[M+CH3COO]-	443.192251	214.4
[M+Na-2H]-	405.153066	179.0
[M]+	384.17785142	181.5
[M]-	384.17894858	181.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.