PubChemLite - Schembl13905172 (C34H29ClN4O3)

Structural Information

Molecular Formula

SMILES

CN(C)CCN1C2=C(C=C(C=C2)C(=O)O)N=C1C3=CC4=C(C=C3)N=C(C=C4)C5=C(C=CC(=C5)OC)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C34H29ClN4O3/c1-38(2)16-17-39-32-15-8-24(34(40)41)19-31(32)37-33(39)23-7-13-29-22(18-23)6-14-30(36-29)28-20-26(42-3)11-12-27(28)21-4-9-25(35)10-5-21/h4-15,18-20H,16-17H2,1-3H3,(H,40,41)

InChIKey

LAXVTWNFTHUEHW-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-[2-(dimethylamino)ethyl]benzimidazole-5-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]+	577.20008	243.2
[M+Na]+	599.18202	251.5
[M-H]-	575.18552	254.1
[M+NH4]+	594.22662	246.1
[M+K]+	615.15596	243.2
[M+H-H2O]+	559.19006	228.9
[M+HCOO]-	621.19100	254.5
[M+CH3COO]-	635.20665	249.1
[M+Na-2H]-	597.16747	241.4
[M]+	576.19225	251.2
[M]-	576.19335	251.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.20008

243.2

[M+Na]+

599.18202

251.5

[M-H]-

575.18552

254.1

[M+NH4]+

594.22662

246.1

[M+K]+

615.15596

243.2

[M+H-H2O]+

559.19006

228.9

[M+HCOO]-

621.19100

254.5

[M+CH3COO]-

635.20665

249.1

[M+Na-2H]-

597.16747

241.4

[M]+

576.19225

251.2

[M]-

576.19335

251.2

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

Schembl13905172

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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