PubChemLite - 5app-4abp-l-lyscar (C20H42N6O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H42N6O5/c21-9-3-1-6-12-24-14-19(28)26(13-7-5-11-23)15-18(27)25-17(8-2-4-10-22)16-31-20(29)30/h17,24H,1-16,21-23H2,(H,25,27)(H,29,30)/t17-/m0/s1

InChIKey

XPQMDTRAHHZRGW-KRWDZBQOSA-N

Compound name

[(2S)-6-amino-2-[[2-[4-aminobutyl-[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]+	447.32894	222.0
[M+Na]+	469.31088	236.7
[M-H]-	445.31438	229.2
[M+NH4]+	464.35548	221.1
[M+K]+	485.28482	225.9
[M+H-H2O]+	429.31892	197.6
[M+HCOO]-	491.31986	213.5
[M+CH3COO]-	505.33551	248.9
[M+Na-2H]-	467.29633	212.0
[M]+	446.32111	205.9
[M]-	446.32221	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.32894

222.0

[M+Na]+

469.31088

236.7

[M-H]-

445.31438

229.2

[M+NH4]+

464.35548

221.1

[M+K]+

485.28482

225.9

[M+H-H2O]+

429.31892

197.6

[M+HCOO]-

491.31986

213.5

[M+CH3COO]-

505.33551

248.9

[M+Na-2H]-

467.29633

212.0

[M]+

446.32111

205.9

[M]-

446.32221

205.9

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

5app-4abp-l-lyscar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe