CID 11100670

88784-33-2

Structural Information

Molecular Formula

C₂₀H₁₇NO₆

SMILES

C1=CC=C(C=C1)COC(=O)CC[C@@H](C(=O)O)N2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C20H17NO6/c22-17(27-12-13-6-2-1-3-7-13)11-10-16(20(25)26)21-18(23)14-8-4-5-9-15(14)19(21)24/h1-9,16H,10-12H2,(H,25,26)/t16-/m0/s1

InChIKey

MQUZTINHMZQECR-INIZCTEOSA-N

Compound name

(2S)-2-(1,3-dioxoisoindol-2-yl)-5-oxo-5-phenylmethoxypentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 367.1056 Da
Monoisotopic Mass: 2.2
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]+	368.112876	183.2
[M+Na]+	390.094818	188.9
[M-H]-	366.098324	188.0
[M+NH4]+	385.139423	195.4
[M+K]+	406.068758	185.6
[M+H-H2O]+	350.102860	175.1
[M+HCOO]-	412.103801	200.6
[M+CH3COO]-	426.119451	213.1
[M+Na-2H]-	388.080266	182.1
[M]+	367.10505142	186.1
[M]-	367.10614858	186.1

Literature stripe

literature stripe

Patent stripe

patents stripe