PubChemLite - Chembl179228 (C28H32N2O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=C(C3=C(N2CC(=O)N4CCOCC4)C=C(C=C3)C(=O)O)C5CCCCC5

InChI

InChI=1S/C28H32N2O4/c1-19-7-9-21(10-8-19)27-26(20-5-3-2-4-6-20)23-12-11-22(28(32)33)17-24(23)30(27)18-25(31)29-13-15-34-16-14-29/h7-12,17,20H,2-6,13-16,18H2,1H3,(H,32,33)

InChIKey

WKFFGELPYSAKDR-UHFFFAOYSA-N

Compound name

3-cyclohexyl-2-(4-methylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid

Related CIDs

2D Structure

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]+	461.24348	213.2
[M+Na]+	483.22542	215.6
[M-H]-	459.22892	222.0
[M+NH4]+	478.27002	218.1
[M+K]+	499.19936	210.6
[M+H-H2O]+	443.23346	201.5
[M+HCOO]-	505.23440	222.2
[M+CH3COO]-	519.25005	218.9
[M+Na-2H]-	481.21087	207.8
[M]+	460.23565	208.5
[M]-	460.23675	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.24348

213.2

[M+Na]+

483.22542

215.6

[M-H]-

459.22892

222.0

[M+NH4]+

478.27002

218.1

[M+K]+

499.19936

210.6

[M+H-H2O]+

443.23346

201.5

[M+HCOO]-

505.23440

222.2

[M+CH3COO]-

519.25005

218.9

[M+Na-2H]-

481.21087

207.8

[M]+

460.23565

208.5

[M]-

460.23675

208.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl179228

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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