PubChemLite - Chembl3355086 (C34H69N9O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H69N9O5/c1-2-3-4-5-6-7-8-9-10-11-12-21-30(44)40-27(18-14-23-36)32(46)42-29(20-16-25-38)34(48)43-28(19-15-24-37)33(47)41-26(31(39)45)17-13-22-35/h26-29H,2-25,35-38H2,1H3,(H2,39,45)(H,40,44)(H,41,47)(H,42,46)(H,43,48)

InChIKey

XGPVXRHZZIPCEF-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]tetradecanamide

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]+	684.54948	238.7
[M+Na]+	706.53142	256.1
[M-H]-	682.53492	252.3
[M+NH4]+	701.57602	239.5
[M+K]+	722.50536	249.9
[M+H-H2O]+	666.53946	233.3
[M+HCOO]-	728.54040	211.6
[M+CH3COO]-	742.55605	303.0
[M+Na-2H]-	704.51687	300.2
[M]+	683.54165	215.8
[M]-	683.54275	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

684.54948

238.7

[M+Na]+

706.53142

256.1

[M-H]-

682.53492

252.3

[M+NH4]+

701.57602

239.5

[M+K]+

722.50536

249.9

[M+H-H2O]+

666.53946

233.3

[M+HCOO]-

728.54040

211.6

[M+CH3COO]-

742.55605

303.0

[M+Na-2H]-

704.51687

300.2

[M]+

683.54165

215.8

[M]-

683.54275

215.8

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

Chembl3355086

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe