PubChemLite - Schembl13904647 (C38H35N3O4)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C2=C(C=C(C=C2)OC)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C38H35N3O4/c1-3-45-29-14-9-24(10-15-29)31-17-16-30(44-2)23-32(31)34-19-11-25-21-26(12-18-33(25)39-34)37-40-35-22-27(38(42)43)13-20-36(35)41(37)28-7-5-4-6-8-28/h9-23,28H,3-8H2,1-2H3,(H,42,43)

InChIKey

ORACTQNRGCZUTM-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[2-(4-ethoxyphenyl)-5-methoxyphenyl]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	249.0
[M+Na]+	620.25198	253.1
[M-H]-	596.25548	260.1
[M+NH4]+	615.29658	248.4
[M+K]+	636.22592	244.8
[M+H-H2O]+	580.26002	232.7
[M+HCOO]-	642.26096	258.5
[M+CH3COO]-	656.27661	252.4
[M+Na-2H]-	618.23743	244.4
[M]+	597.26221	248.8
[M]-	597.26331	248.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.27004

249.0

[M+Na]+

620.25198

253.1

[M-H]-

596.25548

260.1

[M+NH4]+

615.29658

248.4

[M+K]+

636.22592

244.8

[M+H-H2O]+

580.26002

232.7

[M+HCOO]-

642.26096

258.5

[M+CH3COO]-

656.27661

252.4

[M+Na-2H]-

618.23743

244.4

[M]+

597.26221

248.8

[M]-

597.26331

248.8

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

Schembl13904647

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe