PubChemLite - Schembl13904648 (C38H35N3O4)

Structural Information

Molecular Formula

SMILES

COCCOC1=CC(=C(C=C1)C2=CC=CC=C2)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C38H35N3O4/c1-44-20-21-45-30-15-16-31(25-8-4-2-5-9-25)32(24-30)34-18-12-26-22-27(13-17-33(26)39-34)37-40-35-23-28(38(42)43)14-19-36(35)41(37)29-10-6-3-7-11-29/h2,4-5,8-9,12-19,22-24,29H,3,6-7,10-11,20-21H2,1H3,(H,42,43)

InChIKey

HNLWWNWEZNYSKF-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]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]+	598.27004	247.2
[M+Na]+	620.25198	250.5
[M-H]-	596.25548	257.8
[M+NH4]+	615.29658	246.3
[M+K]+	636.22592	242.0
[M+H-H2O]+	580.26002	230.7
[M+HCOO]-	642.26096	256.8
[M+CH3COO]-	656.27661	250.3
[M+Na-2H]-	618.23743	243.4
[M]+	597.26221	246.4
[M]-	597.26331	246.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.27004

247.2

[M+Na]+

620.25198

250.5

[M-H]-

596.25548

257.8

[M+NH4]+

615.29658

246.3

[M+K]+

636.22592

242.0

[M+H-H2O]+

580.26002

230.7

[M+HCOO]-

642.26096

256.8

[M+CH3COO]-

656.27661

250.3

[M+Na-2H]-

618.23743

243.4

[M]+

597.26221

246.4

[M]-

597.26331

246.4

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

Schembl13904648

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe