CID 3007743

Chembl347881

Structural Information

Molecular Formula

C₂₀H₂₃NO₅

SMILES

CCOC(=O)C1=CC=C(C=C1)OCCCCC(=O)C2=CN(C(=C2)C=O)C

InChI

InChI=1S/C20H23NO5/c1-3-25-20(24)15-7-9-18(10-8-15)26-11-5-4-6-19(23)16-12-17(14-22)21(2)13-16/h7-10,12-14H,3-6,11H2,1-2H3

InChIKey

SZCPOFPXTZWMJN-UHFFFAOYSA-N

Compound name

ethyl 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 357.15762 Da
Monoisotopic Mass: 2.7
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]+	358.16490	184.7
[M+Na]+	380.14684	191.0
[M-H]-	356.15034	189.9
[M+NH4]+	375.19144	197.7
[M+K]+	396.12078	188.1
[M+H-H2O]+	340.15488	176.1
[M+HCOO]-	402.15582	206.1
[M+CH3COO]-	416.17147	214.7
[M+Na-2H]-	378.13229	182.9
[M]+	357.15707	192.0
[M]-	357.15817	192.0

Literature stripe

literature stripe

Patent stripe

patents stripe