CID 475516

Schembl7190690

Structural Information

Molecular Formula

C₂₁H₁₇NO₄

SMILES

C1=CC=C(C=C1)C2=CC=C(C=C2)CN3C=CC=C3C(=O)CC(=O)C(=O)O

InChI

InChI=1S/C21H17NO4/c23-19(13-20(24)21(25)26)18-7-4-12-22(18)14-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-12H,13-14H2,(H,25,26)

InChIKey

DEAVQEYPGPDEOA-UHFFFAOYSA-N

Compound name

2,4-dioxo-4-[1-[(4-phenylphenyl)methyl]pyrrol-2-yl]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 347.11575 Da
Monoisotopic Mass: 3.5
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]+	348.12303	181.3
[M+Na]+	370.10497	186.7
[M-H]-	346.10847	188.4
[M+NH4]+	365.14957	192.9
[M+K]+	386.07891	182.1
[M+H-H2O]+	330.11301	172.1
[M+HCOO]-	392.11395	200.8
[M+CH3COO]-	406.12960	209.7
[M+Na-2H]-	368.09042	180.1
[M]+	347.11520	182.0
[M]-	347.11630	182.0

Literature stripe

literature stripe

Patent stripe

patents stripe