PubChemLite - Schembl1206175 (C33H39N7O)

Structural Information

Molecular Formula

SMILES

CCCN(CCC)CC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)CN(CC3=NC=CN3)CC4=NC5=CC=CC=C5N4

InChI

InChI=1S/C33H39N7O/c1-3-19-39(20-4-2)21-26-11-15-28(16-12-26)36-33(41)27-13-9-25(10-14-27)22-40(23-31-34-17-18-35-31)24-32-37-29-7-5-6-8-30(29)38-32/h5-18H,3-4,19-24H2,1-2H3,(H,34,35)(H,36,41)(H,37,38)

InChIKey

ANOOWAUGKMUWGD-UHFFFAOYSA-N

Compound name

4-[[1H-benzimidazol-2-ylmethyl(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide

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]+	550.32888	228.7
[M+Na]+	572.31082	229.7
[M-H]-	548.31432	237.1
[M+NH4]+	567.35542	230.4
[M+K]+	588.28476	222.3
[M+H-H2O]+	532.31886	214.9
[M+HCOO]-	594.31980	246.8
[M+CH3COO]-	608.33545	233.2
[M+Na-2H]-	570.29627	228.0
[M]+	549.32105	230.8
[M]-	549.32215	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.32888

228.7

[M+Na]+

572.31082

229.7

[M-H]-

548.31432

237.1

[M+NH4]+

567.35542

230.4

[M+K]+

588.28476

222.3

[M+H-H2O]+

532.31886

214.9

[M+HCOO]-

594.31980

246.8

[M+CH3COO]-

608.33545

233.2

[M+Na-2H]-

570.29627

228.0

[M]+

549.32105

230.8

[M]-

549.32215

230.8

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

Schembl1206175

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe