PubChemLite - Schembl4939475 (C29H43N5)

Structural Information

Molecular Formula

SMILES

CC(C)CCN(CC1=NC2=CC=CC=C2N1CC(C)(C)CN(C)C)C3CCCC4=C3N=CC=C4

InChI

InChI=1S/C29H43N5/c1-22(2)16-18-33(26-15-9-11-23-12-10-17-30-28(23)26)19-27-31-24-13-7-8-14-25(24)34(27)21-29(3,4)20-32(5)6/h7-8,10,12-14,17,22,26H,9,11,15-16,18-21H2,1-6H3

InChIKey

VHJWGEAEFAXLKK-UHFFFAOYSA-N

Compound name

N-[[1-[3-(dimethylamino)-2,2-dimethylpropyl]benzimidazol-2-yl]methyl]-N-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-8-amine

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]+	462.35912	221.8
[M+Na]+	484.34106	224.1
[M-H]-	460.34456	227.2
[M+NH4]+	479.38566	230.2
[M+K]+	500.31500	219.1
[M+H-H2O]+	444.34910	209.5
[M+HCOO]-	506.35004	235.9
[M+CH3COO]-	520.36569	250.6
[M+Na-2H]-	482.32651	221.5
[M]+	461.35129	225.1
[M]-	461.35239	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.35912

221.8

[M+Na]+

484.34106

224.1

[M-H]-

460.34456

227.2

[M+NH4]+

479.38566

230.2

[M+K]+

500.31500

219.1

[M+H-H2O]+

444.34910

209.5

[M+HCOO]-

506.35004

235.9

[M+CH3COO]-

520.36569

250.6

[M+Na-2H]-

482.32651

221.5

[M]+

461.35129

225.1

[M]-

461.35239

225.1

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

Schembl4939475

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe