PubChemLite - Schembl5112405 (C36H45N5O5)

Structural Information

Molecular Formula

SMILES

CN(C)CCCNC(=O)COC1=CC=C(C=C1)C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)NCC5=CC(=C(C=C5)OC)OC

InChI

InChI=1S/C36H45N5O5/c1-40(2)20-8-19-37-34(42)24-46-29-15-12-26(13-16-29)35-39-30-22-27(14-17-31(30)41(35)28-9-6-5-7-10-28)36(43)38-23-25-11-18-32(44-3)33(21-25)45-4/h11-18,21-22,28H,5-10,19-20,23-24H2,1-4H3,(H,37,42)(H,38,43)

InChIKey

OKLZWVCPINKXER-UHFFFAOYSA-N

Compound name

1-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]-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]+	628.34932	251.4
[M+Na]+	650.33126	250.5
[M-H]-	626.33476	261.9
[M+NH4]+	645.37586	251.1
[M+K]+	666.30520	247.0
[M+H-H2O]+	610.33930	237.1
[M+HCOO]-	672.34024	267.8
[M+CH3COO]-	686.35589	276.6
[M+Na-2H]-	648.31671	247.5
[M]+	627.34149	255.5
[M]-	627.34259	255.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.34932

251.4

[M+Na]+

650.33126

250.5

[M-H]-

626.33476

261.9

[M+NH4]+

645.37586

251.1

[M+K]+

666.30520

247.0

[M+H-H2O]+

610.33930

237.1

[M+HCOO]-

672.34024

267.8

[M+CH3COO]-

686.35589

276.6

[M+Na-2H]-

648.31671

247.5

[M]+

627.34149

255.5

[M]-

627.34259

255.5

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

Schembl5112405

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe