PubChemLite - 5app-5app-l-lyscar (C21H44N6O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H44N6O5/c22-10-4-1-7-13-25-15-20(29)27(14-8-2-5-11-23)16-19(28)26-18(9-3-6-12-24)17-32-21(30)31/h18,25H,1-17,22-24H2,(H,26,28)(H,30,31)/t18-/m0/s1

InChIKey

DFYSLSFAWVYKSG-SFHVURJKSA-N

Compound name

[(2S)-6-amino-2-[[2-[5-aminopentyl-[2-(5-aminopentylamino)acetyl]amino]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]+	461.34458	225.3
[M+Na]+	483.32652	239.9
[M-H]-	459.33002	232.2
[M+NH4]+	478.37112	224.4
[M+K]+	499.30046	229.5
[M+H-H2O]+	443.33456	221.8
[M+HCOO]-	505.33550	216.4
[M+CH3COO]-	519.35115	251.7
[M+Na-2H]-	481.31197	214.9
[M]+	460.33675	209.1
[M]-	460.33785	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.34458

225.3

[M+Na]+

483.32652

239.9

[M-H]-

459.33002

232.2

[M+NH4]+

478.37112

224.4

[M+K]+

499.30046

229.5

[M+H-H2O]+

443.33456

221.8

[M+HCOO]-

505.33550

216.4

[M+CH3COO]-

519.35115

251.7

[M+Na-2H]-

481.31197

214.9

[M]+

460.33675

209.1

[M]-

460.33785

209.1

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

5app-5app-l-lyscar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe