CID 3007744

Chembl152676

Structural Information

Molecular Formula

C₁₈H₁₉NO₅

SMILES

CN1C=C(C=C1C=O)C(=O)CCCCOC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C18H19NO5/c1-19-11-14(10-15(19)12-20)17(21)4-2-3-9-24-16-7-5-13(6-8-16)18(22)23/h5-8,10-12H,2-4,9H2,1H3,(H,22,23)

InChIKey

MIXWACFJHDRZCG-UHFFFAOYSA-N

Compound name

4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 329.1263 Da
Monoisotopic Mass: 2.0
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]+	330.133576	175.7
[M+Na]+	352.115518	182.4
[M-H]-	328.119024	179.9
[M+NH4]+	347.160123	189.1
[M+K]+	368.089458	179.0
[M+H-H2O]+	312.123560	167.7
[M+HCOO]-	374.124501	196.2
[M+CH3COO]-	388.140151	207.1
[M+Na-2H]-	350.100966	174.5
[M]+	329.12575142	180.6
[M]-	329.12684858	180.6

Literature stripe

literature stripe

Patent stripe

patents stripe