PubChemLite - Chembl191059 (C28H32ClN3O4)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)CN(C)C(=O)CN1C2=C(C=CC(=C2)C(=O)O)C(=C1C3=CC=C(C=C3)Cl)C4CCCCC4

InChI

InChI=1S/C28H32ClN3O4/c1-30(2)24(33)16-31(3)25(34)17-32-23-15-20(28(35)36)11-14-22(23)26(18-7-5-4-6-8-18)27(32)19-9-12-21(29)13-10-19/h9-15,18H,4-8,16-17H2,1-3H3,(H,35,36)

InChIKey

FDGHCHXCSGYZGL-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-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]+	510.21541	222.9
[M+Na]+	532.19735	226.1
[M-H]-	508.20085	232.8
[M+NH4]+	527.24195	230.9
[M+K]+	548.17129	222.2
[M+H-H2O]+	492.20539	213.3
[M+HCOO]-	554.20633	235.3
[M+CH3COO]-	568.22198	251.3
[M+Na-2H]-	530.18280	217.1
[M]+	509.20758	226.9
[M]-	509.20868	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.21541

222.9

[M+Na]+

532.19735

226.1

[M-H]-

508.20085

232.8

[M+NH4]+

527.24195

230.9

[M+K]+

548.17129

222.2

[M+H-H2O]+

492.20539

213.3

[M+HCOO]-

554.20633

235.3

[M+CH3COO]-

568.22198

251.3

[M+Na-2H]-

530.18280

217.1

[M]+

509.20758

226.9

[M]-

509.20868

226.9

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

Chembl191059

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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