PubChemLite - L-lyscar-4abp-l-lyscar (C20H42N6O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H42N6O6/c21-9-3-1-7-16(24)14-31-19(28)26(12-6-5-11-23)13-18(27)25-17(8-2-4-10-22)15-32-20(29)30/h16-17H,1-15,21-24H2,(H,25,27)(H,29,30)/t16-,17-/m0/s1

InChIKey

ANWJCGBBVSZZAU-IRXDYDNUSA-N

Compound name

[(2S)-6-amino-2-[[2-[4-aminobutyl-[(2S)-2,6-diaminohexoxy]carbonylamino]acetyl]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	215.9
[M+Na]+	485.30582	230.5
[M-H]-	461.30932	224.8
[M+NH4]+	480.35042	216.3
[M+K]+	501.27976	219.9
[M+H-H2O]+	445.31386	212.8
[M+HCOO]-	507.31480	204.7
[M+CH3COO]-	521.33045	251.0
[M+Na-2H]-	483.29127	206.7
[M]+	462.31605	199.2
[M]-	462.31715	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.32388

215.9

[M+Na]+

485.30582

230.5

[M-H]-

461.30932

224.8

[M+NH4]+

480.35042

216.3

[M+K]+

501.27976

219.9

[M+H-H2O]+

445.31386

212.8

[M+HCOO]-

507.31480

204.7

[M+CH3COO]-

521.33045

251.0

[M+Na-2H]-

483.29127

206.7

[M]+

462.31605

199.2

[M]-

462.31715

199.2

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

L-lyscar-4abp-l-lyscar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe