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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H42N6O6/c21-9-3-1-7-16(25-18(27)13-24-12-6-5-11-23)14-31-19(28)26-17(8-2-4-10-22)15-32-20(29)30/h16-17,24H,1-15,21-23H2,(H,25,27)(H,26,28)(H,29,30)/t16-,17+/m1/s1

InChIKey

VHSWXQBBIREKAZ-SJORKVTESA-N

Compound name

[(2S)-6-amino-2-[[(2R)-6-amino-2-[[2-(4-aminobutylamino)acetyl]amino]hexoxy]carbonylamino]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	221.8
[M+Na]+	485.30582	235.0
[M-H]-	461.30932	229.2
[M+NH4]+	480.35042	219.4
[M+K]+	501.27976	224.2
[M+H-H2O]+	445.31386	217.4
[M+HCOO]-	507.31480	211.8
[M+CH3COO]-	521.33045	248.5
[M+Na-2H]-	483.29127	211.0
[M]+	462.31605	204.5
[M]-	462.31715	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.32388

221.8

[M+Na]+

485.30582

235.0

[M-H]-

461.30932

229.2

[M+NH4]+

480.35042

219.4

[M+K]+

501.27976

224.2

[M+H-H2O]+

445.31386

217.4

[M+HCOO]-

507.31480

211.8

[M+CH3COO]-

521.33045

248.5

[M+Na-2H]-

483.29127

211.0

[M]+

462.31605

204.5

[M]-

462.31715

204.5

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

4abp-d-lyscar-l-lyscar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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