PubChemLite - Tmc353121 (C32H42N6O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)CCCO)NCC2=CC3=C(C=C2)N=C(N3CC4=C(C=CC(=N4)C)O)NCCCN5CCOCC5

InChI

InChI=1S/C32H42N6O3/c1-23-6-9-26(5-3-16-39)28(19-23)34-21-25-8-10-27-30(20-25)38(22-29-31(40)11-7-24(2)35-29)32(36-27)33-12-4-13-37-14-17-41-18-15-37/h6-11,19-20,34,39-40H,3-5,12-18,21-22H2,1-2H3,(H,33,36)

InChIKey

DKORMNNYNRPTBJ-UHFFFAOYSA-N

Compound name

2-[[6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

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]+	559.33913	245.9
[M+Na]+	581.32107	258.8
[M+NH4]+	576.36567	249.5
[M+K]+	597.29501	252.1
[M-H]-	557.32457	253.4
[M+Na-2H]-	579.30652	251.0
[M]+	558.33130	249.7
[M]-	558.33240	249.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.33913

245.9

[M+Na]+

581.32107

258.8

[M+NH4]+

576.36567

249.5

[M+K]+

597.29501

252.1

[M-H]-

557.32457

253.4

[M+Na-2H]-

579.30652

251.0

[M]+

558.33130

249.7

[M]-

558.33240

249.7

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

Tmc353121

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe