PubChemLite - Chembl264034 (C37H47N5O5)

Structural Information

Molecular Formula

SMILES

CN(C)CCCNC(=O)COC1=CC=C(C=C1)C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)NCCC5=CC(=C(C=C5)OC)OC

InChI

InChI=1S/C37H47N5O5/c1-41(2)22-8-20-38-35(43)25-47-30-15-12-27(13-16-30)36-40-31-24-28(14-17-32(31)42(36)29-9-6-5-7-10-29)37(44)39-21-19-26-11-18-33(45-3)34(23-26)46-4/h11-18,23-24,29H,5-10,19-22,25H2,1-4H3,(H,38,43)(H,39,44)

InChIKey

YOLNYVZKZKKTTJ-UHFFFAOYSA-N

Compound name

1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide

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]+	642.36498	255.4
[M+Na]+	664.34692	254.0
[M-H]-	640.35042	265.7
[M+NH4]+	659.39152	254.4
[M+K]+	680.32086	250.3
[M+H-H2O]+	624.35496	240.8
[M+HCOO]-	686.35590	271.3
[M+CH3COO]-	700.37155	279.3
[M+Na-2H]-	662.33237	251.0
[M]+	641.35715	259.7
[M]-	641.35825	259.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.36498

255.4

[M+Na]+

664.34692

254.0

[M-H]-

640.35042

265.7

[M+NH4]+

659.39152

254.4

[M+K]+

680.32086

250.3

[M+H-H2O]+

624.35496

240.8

[M+HCOO]-

686.35590

271.3

[M+CH3COO]-

700.37155

279.3

[M+Na-2H]-

662.33237

251.0

[M]+

641.35715

259.7

[M]-

641.35825

259.7

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

Chembl264034

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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