CID 4432628

79642-50-5

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₈

SMILES

C1CC(=O)N(C1=O)OC(=O)CCCC(=O)ON2C(=O)CCC2=O

InChI

InChI=1S/C13H14N2O8/c16-8-4-5-9(17)14(8)22-12(20)2-1-3-13(21)23-15-10(18)6-7-11(15)19/h1-7H2

InChIKey

LNQHREYHFRFJAU-UHFFFAOYSA-N

Compound name

bis(2,5-dioxopyrrolidin-1-yl) pentanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 19
References: 7207
Patents: 326.075 Da
Monoisotopic Mass: -1.5
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]+	327.08228	165.8
[M+Na]+	349.06422	171.9
[M-H]-	325.06772	169.8
[M+NH4]+	344.10882	179.9
[M+K]+	365.03816	171.7
[M+H-H2O]+	309.07226	159.0
[M+HCOO]-	371.07320	184.2
[M+CH3COO]-	385.08885	203.6
[M+Na-2H]-	347.04967	162.0
[M]+	326.07445	168.8
[M]-	326.07555	168.8

Literature stripe

literature stripe

Patent stripe

patents stripe