PubChemLite - Schembl4131050 (C39H33N3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(O1)C=CC(=C2)OCC3=CC=CC=C3)C4=NC5=C(C=C4)C=C(C=C5)C6=NC7=C(N6C8CCCCC8)C=CC(=C7)C(=O)O

InChI

InChI=1S/C39H33N3O4/c1-24-37(31-22-30(15-19-36(31)46-24)45-23-25-8-4-2-5-9-25)33-17-12-26-20-27(13-16-32(26)40-33)38-41-34-21-28(39(43)44)14-18-35(34)42(38)29-10-6-3-7-11-29/h2,4-5,8-9,12-22,29H,3,6-7,10-11,23H2,1H3,(H,43,44)

InChIKey

MXISMJBBFNIFLP-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(2-methyl-5-phenylmethoxy-1-benzofuran-3-yl)quinolin-6-yl]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]+	608.25441	245.0
[M+Na]+	630.23635	250.8
[M-H]-	606.23985	258.8
[M+NH4]+	625.28095	245.7
[M+K]+	646.21029	243.6
[M+H-H2O]+	590.24439	230.8
[M+HCOO]-	652.24533	255.3
[M+CH3COO]-	666.26098	249.6
[M+Na-2H]-	628.22180	239.8
[M]+	607.24658	246.8
[M]-	607.24768	246.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.25441

245.0

[M+Na]+

630.23635

250.8

[M-H]-

606.23985

258.8

[M+NH4]+

625.28095

245.7

[M+K]+

646.21029

243.6

[M+H-H2O]+

590.24439

230.8

[M+HCOO]-

652.24533

255.3

[M+CH3COO]-

666.26098

249.6

[M+Na-2H]-

628.22180

239.8

[M]+

607.24658

246.8

[M]-

607.24768

246.8

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

Schembl4131050

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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