PubChemLite - Schembl13905193 (C35H29ClN4O3)

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=NC6=C(N5C7CCCCC7)N=CC(=C6)C(=O)O

InChI

InChI=1S/C35H29ClN4O3/c1-43-27-13-14-28(21-7-11-25(36)12-8-21)29(19-27)31-16-9-22-17-23(10-15-30(22)38-31)33-39-32-18-24(35(41)42)20-37-34(32)40(33)26-5-3-2-4-6-26/h7-20,26H,2-6H2,1H3,(H,41,42)

InChIKey

CEKOBFOATFYLIE-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-3-cyclohexylimidazo[4,5-b]pyridine-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]+	589.20008	243.5
[M+Na]+	611.18202	250.1
[M-H]-	587.18552	253.5
[M+NH4]+	606.22662	243.1
[M+K]+	627.15596	240.2
[M+H-H2O]+	571.19006	227.1
[M+HCOO]-	633.19100	248.3
[M+CH3COO]-	647.20665	247.3
[M+Na-2H]-	609.16747	239.8
[M]+	588.19225	244.4
[M]-	588.19335	244.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.20008

243.5

[M+Na]+

611.18202

250.1

[M-H]-

587.18552

253.5

[M+NH4]+

606.22662

243.1

[M+K]+

627.15596

240.2

[M+H-H2O]+

571.19006

227.1

[M+HCOO]-

633.19100

248.3

[M+CH3COO]-

647.20665

247.3

[M+Na-2H]-

609.16747

239.8

[M]+

588.19225

244.4

[M]-

588.19335

244.4

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

Schembl13905193

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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