PubChemLite - Chembl3355083 (C29H59N7O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H59N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-19-26(37)34-24(17-14-21-31)28(39)36-25(18-15-22-32)29(40)35-23(27(33)38)16-13-20-30/h23-25H,2-22,30-32H2,1H3,(H2,33,38)(H,34,37)(H,35,40)(H,36,39)

InChIKey

KGXDENLWEBWBDS-UHFFFAOYSA-N

Compound name

N-[5-amino-1-[[5-amino-1-[(1,5-diamino-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]+	570.47008	238.4
[M+Na]+	592.45202	254.3
[M-H]-	568.45552	246.8
[M+NH4]+	587.49662	238.0
[M+K]+	608.42596	247.0
[M+H-H2O]+	552.46006	233.8
[M+HCOO]-	614.46100	220.2
[M+CH3COO]-	628.47665	277.8
[M+Na-2H]-	590.43747	227.5
[M]+	569.46225	219.1
[M]-	569.46335	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.47008

238.4

[M+Na]+

592.45202

254.3

[M-H]-

568.45552

246.8

[M+NH4]+

587.49662

238.0

[M+K]+

608.42596

247.0

[M+H-H2O]+

552.46006

233.8

[M+HCOO]-

614.46100

220.2

[M+CH3COO]-

628.47665

277.8

[M+Na-2H]-

590.43747

227.5

[M]+

569.46225

219.1

[M]-

569.46335

219.1

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

Chembl3355083

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe