PubChemLite - 6-aminohexanoate pentamer (C30H57N5O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H57N5O6/c31-21-11-1-6-16-26(36)32-22-12-2-7-17-27(37)33-23-13-3-8-18-28(38)34-24-14-4-9-19-29(39)35-25-15-5-10-20-30(40)41/h1-25,31H2,(H,32,36)(H,33,37)(H,34,38)(H,35,39)(H,40,41)

InChIKey

YUMFIFCGDFLBKJ-UHFFFAOYSA-N

Compound name

6-[6-[6-[6-(6-aminohexanoylamino)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]+	584.43818	254.4
[M+Na]+	606.42012	266.5
[M-H]-	582.42362	258.5
[M+NH4]+	601.46472	255.3
[M+K]+	622.39406	260.3
[M+H-H2O]+	566.42816	250.8
[M+HCOO]-	628.42910	245.1
[M+CH3COO]-	642.44475	270.4
[M+Na-2H]-	604.40557	240.5
[M]+	583.43035	240.8
[M]-	583.43145	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.43818

254.4

[M+Na]+

606.42012

266.5

[M-H]-

582.42362

258.5

[M+NH4]+

601.46472

255.3

[M+K]+

622.39406

260.3

[M+H-H2O]+

566.42816

250.8

[M+HCOO]-

628.42910

245.1

[M+CH3COO]-

642.44475

270.4

[M+Na-2H]-

604.40557

240.5

[M]+

583.43035

240.8

[M]-

583.43145

240.8

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

6-aminohexanoate pentamer

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe