PubChemLite - L-lyscar-l-lys-d-lyscar (C20H42N6O6)

Structural Information

Molecular Formula

SMILES

C(CCN)C[C@@H](COC(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)COC(=O)O)N

InChI

InChI=1S/C20H42N6O6/c21-10-4-1-7-15(24)13-31-19(28)26-17(9-3-6-12-23)18(27)25-16(8-2-5-11-22)14-32-20(29)30/h15-17H,1-14,21-24H2,(H,25,27)(H,26,28)(H,29,30)/t15-,16+,17-/m0/s1

InChIKey

CYTHRUWJLSRQAL-BBWFWOEESA-N

Compound name

[(2R)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexoxy]carbonylamino]hexanoyl]amino]hexyl] hydrogen carbonate

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]+	463.32388	214.3
[M+Na]+	485.30582	227.8
[M-H]-	461.30932	222.6
[M+NH4]+	480.35042	212.4
[M+K]+	501.27976	217.4
[M+H-H2O]+	445.31386	210.0
[M+HCOO]-	507.31480	201.4
[M+CH3COO]-	521.33045	249.2
[M+Na-2H]-	483.29127	204.4
[M]+	462.31605	196.3
[M]-	462.31715	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.32388

214.3

[M+Na]+

485.30582

227.8

[M-H]-

461.30932

222.6

[M+NH4]+

480.35042

212.4

[M+K]+

501.27976

217.4

[M+H-H2O]+

445.31386

210.0

[M+HCOO]-

507.31480

201.4

[M+CH3COO]-

521.33045

249.2

[M+Na-2H]-

483.29127

204.4

[M]+

462.31605

196.3

[M]-

462.31715

196.3

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

L-lyscar-l-lys-d-lyscar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe