PubChemLite - Chembl3355087 (C36H73N9O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)N

InChI

InChI=1S/C36H73N9O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-32(46)42-29(20-16-25-38)34(48)44-31(22-18-27-40)36(50)45-30(21-17-26-39)35(49)43-28(33(41)47)19-15-24-37/h28-31H,2-27,37-40H2,1H3,(H2,41,47)(H,42,46)(H,43,49)(H,44,48)(H,45,50)

InChIKey

WVSHACPRGIGZGL-UHFFFAOYSA-N

Compound name

N-[5-amino-1-[[5-amino-1-[[5-amino-1-[(1,5-diamino-1-oxopentan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexadecanamide

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]+	712.58078	244.0
[M+Na]+	734.56272	261.2
[M-H]-	710.56622	257.0
[M+NH4]+	729.60732	244.8
[M+K]+	750.53666	255.7
[M+H-H2O]+	694.57076	238.5
[M+HCOO]-	756.57170	216.2
[M+CH3COO]-	770.58735	308.0
[M+Na-2H]-	732.54817	233.7
[M]+	711.57295	221.3
[M]-	711.57405	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

712.58078

244.0

[M+Na]+

734.56272

261.2

[M-H]-

710.56622

257.0

[M+NH4]+

729.60732

244.8

[M+K]+

750.53666

255.7

[M+H-H2O]+

694.57076

238.5

[M+HCOO]-

756.57170

216.2

[M+CH3COO]-

770.58735

308.0

[M+Na-2H]-

732.54817

233.7

[M]+

711.57295

221.3

[M]-

711.57405

221.3

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

Chembl3355087

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe