PubChemLite - Schembl5259112 (C37H31ClN2O3)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)C2=CC=C(C=C2)Cl)C3=NC4=C(C=C3)C=C(C=C4)C5=C(C6=C(N5)C=C(C=C6)C(=O)O)C7CCCCC7

InChI

InChI=1S/C37H31ClN2O3/c1-43-28-14-16-29(22-7-12-27(38)13-8-22)31(21-28)33-18-10-24-19-25(11-17-32(24)39-33)36-35(23-5-3-2-4-6-23)30-15-9-26(37(41)42)20-34(30)40-36/h7-21,23,40H,2-6H2,1H3,(H,41,42)

InChIKey

BNVDYQCKPCCNEK-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-3-cyclohexyl-1H-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]+	587.20961	244.1
[M+Na]+	609.19155	249.8
[M-H]-	585.19505	255.2
[M+NH4]+	604.23615	246.1
[M+K]+	625.16549	239.7
[M+H-H2O]+	569.19959	229.7
[M+HCOO]-	631.20053	249.7
[M+CH3COO]-	645.21618	248.1
[M+Na-2H]-	607.17700	239.2
[M]+	586.20178	243.5
[M]-	586.20288	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.20961

244.1

[M+Na]+

609.19155

249.8

[M-H]-

585.19505

255.2

[M+NH4]+

604.23615

246.1

[M+K]+

625.16549

239.7

[M+H-H2O]+

569.19959

229.7

[M+HCOO]-

631.20053

249.7

[M+CH3COO]-

645.21618

248.1

[M+Na-2H]-

607.17700

239.2

[M]+

586.20178

243.5

[M]-

586.20288

243.5

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

Schembl5259112

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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