PubChemLite - 6-aminohexanoate hexamer (C36H68N6O7)

Structural Information

Molecular Formula

SMILES

C(CCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)O)CCN

InChI

InChI=1S/C36H68N6O7/c37-25-13-1-7-19-31(43)38-26-14-2-8-20-32(44)39-27-15-3-9-21-33(45)40-28-16-4-10-22-34(46)41-29-17-5-11-23-35(47)42-30-18-6-12-24-36(48)49/h1-30,37H2,(H,38,43)(H,39,44)(H,40,45)(H,41,46)(H,42,47)(H,48,49)

InChIKey

PLKCPPBBSCWUHH-UHFFFAOYSA-N

Compound name

6-[6-[6-[6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]hexanoic acid

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]+	697.52223	271.7
[M+Na]+	719.50417	284.3
[M-H]-	695.50767	278.4
[M+NH4]+	714.54877	274.1
[M+K]+	735.47811	279.7
[M+H-H2O]+	679.51221	267.5
[M+HCOO]-	741.51315	256.8
[M+CH3COO]-	755.52880	293.4
[M+Na-2H]-	717.48962	256.6
[M]+	696.51440	256.7
[M]-	696.51550	256.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.52223

271.7

[M+Na]+

719.50417

284.3

[M-H]-

695.50767

278.4

[M+NH4]+

714.54877

274.1

[M+K]+

735.47811

279.7

[M+H-H2O]+

679.51221

267.5

[M+HCOO]-

741.51315

256.8

[M+CH3COO]-

755.52880

293.4

[M+Na-2H]-

717.48962

256.6

[M]+

696.51440

256.7

[M]-

696.51550

256.7

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

6-aminohexanoate hexamer

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe