PubChemLite - L-lyscar-d-lyscar-l-lyscar (C21H44N6O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H44N6O7/c22-10-4-1-7-16(25)13-32-19(28)26-17(8-2-5-11-23)14-33-20(29)27-18(9-3-6-12-24)15-34-21(30)31/h16-18H,1-15,22-25H2,(H,26,28)(H,27,29)(H,30,31)/t16-,17+,18-/m0/s1

InChIKey

ATXGNDJVBUKLFC-KSZLIROESA-N

Compound name

[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexoxy]carbonylamino]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]+	493.33443	219.3
[M+Na]+	515.31637	232.2
[M-H]-	491.31987	227.9
[M+NH4]+	510.36097	218.1
[M+K]+	531.29031	222.0
[M+H-H2O]+	475.32441	215.1
[M+HCOO]-	537.32535	206.1
[M+CH3COO]-	551.34100	253.6
[M+Na-2H]-	513.30182	208.7
[M]+	492.32660	201.4
[M]-	492.32770	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.33443

219.3

[M+Na]+

515.31637

232.2

[M-H]-

491.31987

227.9

[M+NH4]+

510.36097

218.1

[M+K]+

531.29031

222.0

[M+H-H2O]+

475.32441

215.1

[M+HCOO]-

537.32535

206.1

[M+CH3COO]-

551.34100

253.6

[M+Na-2H]-

513.30182

208.7

[M]+

492.32660

201.4

[M]-

492.32770

201.4

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

L-lyscar-d-lyscar-l-lyscar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe