CID 68028837

Mal-peg2-acid

Structural Information

Molecular Formula

C₁₁H₁₅NO₆

SMILES

C1=CC(=O)N(C1=O)CCOCCOCCC(=O)O

InChI

InChI=1S/C11H15NO6/c13-9-1-2-10(14)12(9)4-6-18-8-7-17-5-3-11(15)16/h1-2H,3-8H2,(H,15,16)

InChIKey

TXMDOUPVKVGPIS-UHFFFAOYSA-N

Compound name

3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 257.08994 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]+	258.097216	153.7
[M+Na]+	280.079158	160.5
[M-H]-	256.082664	154.3
[M+NH4]+	275.123763	170.1
[M+K]+	296.053098	159.4
[M+H-H2O]+	240.087200	147.1
[M+HCOO]-	302.088141	174.9
[M+CH3COO]-	316.103791	190.8
[M+Na-2H]-	278.064606	155.0
[M]+	257.08939142	158.9
[M]-	257.09048858	158.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe