CID 86691092

1379604-65-5

Structural Information

Molecular Formula

C₂₂H₂₃NO₄

SMILES

COC1=CC=CC=C1CC(=O)C2=CN(C3=CC=CC=C32)CCCCC(=O)O

InChI

InChI=1S/C22H23NO4/c1-27-21-11-5-2-8-16(21)14-20(24)18-15-23(13-7-6-12-22(25)26)19-10-4-3-9-17(18)19/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,25,26)

InChIKey

ZJUJIZZOEBFIKY-UHFFFAOYSA-N

Compound name

5-[3-[2-(2-methoxyphenyl)acetyl]indol-1-yl]pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 365.16272 Da
Monoisotopic Mass: 3.4
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]+	366.169996	188.4
[M+Na]+	388.151938	195.3
[M-H]-	364.155444	193.4
[M+NH4]+	383.196543	201.3
[M+K]+	404.125878	190.3
[M+H-H2O]+	348.159980	179.6
[M+HCOO]-	410.160921	208.2
[M+CH3COO]-	424.176571	215.0
[M+Na-2H]-	386.137386	188.6
[M]+	365.16217142	193.9
[M]-	365.16326858	193.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe