PubChemLite - Chembl4069310 (C32H32ClFN6O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CNC(C2=C(NC3=C2C=CC(=C3)Cl)C(=O)O)C4=NN=NN4CC5=CC=C(C=C5)OCC6=CC=CC=C6F

InChI

InChI=1S/C32H32ClFN6O3/c33-23-12-15-25-27(16-23)36-30(32(41)42)28(25)29(35-17-20-6-2-1-3-7-20)31-37-38-39-40(31)18-21-10-13-24(14-11-21)43-19-22-8-4-5-9-26(22)34/h4-5,8-16,20,29,35-36H,1-3,6-7,17-19H2,(H,41,42)

InChIKey

UTAPGZSFNPYXQF-UHFFFAOYSA-N

Compound name

6-chloro-3-[(cyclohexylmethylamino)-[1-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]tetrazol-5-yl]methyl]-1H-indole-2-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]+	603.22808	233.9
[M+Na]+	625.21002	237.5
[M-H]-	601.21352	240.5
[M+NH4]+	620.25462	232.1
[M+K]+	641.18396	228.2
[M+H-H2O]+	585.21806	219.2
[M+HCOO]-	647.21900	238.4
[M+CH3COO]-	661.23465	236.8
[M+Na-2H]-	623.19547	228.2
[M]+	602.22025	233.4
[M]-	602.22135	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.22808

233.9

[M+Na]+

625.21002

237.5

[M-H]-

601.21352

240.5

[M+NH4]+

620.25462

232.1

[M+K]+

641.18396

228.2

[M+H-H2O]+

585.21806

219.2

[M+HCOO]-

647.21900

238.4

[M+CH3COO]-

661.23465

236.8

[M+Na-2H]-

623.19547

228.2

[M]+

602.22025

233.4

[M]-

602.22135

233.4

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

Chembl4069310

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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