CID 1798255

92454-00-7

Structural Information

Molecular Formula

C₁₃H₂₀O₈

SMILES

CCOC(=O)C(CCC(=O)O)(CCC(=O)O)C(=O)OCC

InChI

InChI=1S/C13H20O8/c1-3-20-11(18)13(7-5-9(14)15,8-6-10(16)17)12(19)21-4-2/h3-8H2,1-2H3,(H,14,15)(H,16,17)

InChIKey

DDMHPCIZAIYLPD-UHFFFAOYSA-N

Compound name

4,4-bis(ethoxycarbonyl)heptanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 304.1158 Da
Monoisotopic Mass: 0.4
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]+	305.12308	165.9
[M+Na]+	327.10502	169.6
[M-H]-	303.10852	162.6
[M+NH4]+	322.14962	176.7
[M+K]+	343.07896	170.3
[M+H-H2O]+	287.11306	160.6
[M+HCOO]-	349.11400	179.9
[M+CH3COO]-	363.12965	198.5
[M+Na-2H]-	325.09047	165.3
[M]+	304.11525	171.7
[M]-	304.11635	171.7

Literature stripe

literature stripe

Patent stripe

patents stripe