PubChemLite - D-gln-7ahp-l-lyscar (C21H42N6O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H42N6O6/c22-11-5-2-1-3-7-13-27(20(30)17(24)9-10-18(25)28)14-19(29)26-16(8-4-6-12-23)15-33-21(31)32/h16-17H,1-15,22-24H2,(H2,25,28)(H,26,29)(H,31,32)/t16-,17+/m0/s1

InChIKey

HILSMZDFLCZXHZ-DLBZAZTESA-N

Compound name

[(2S)-6-amino-2-[[2-[7-aminoheptyl-[(2R)-2,5-diamino-5-oxopentanoyl]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]+	475.32388	212.9
[M+Na]+	497.30582	228.3
[M-H]-	473.30932	223.3
[M+NH4]+	492.35042	215.1
[M+K]+	513.27976	218.5
[M+H-H2O]+	457.31386	210.4
[M+HCOO]-	519.31480	199.7
[M+CH3COO]-	533.33045	254.7
[M+Na-2H]-	495.29127	204.8
[M]+	474.31605	196.3
[M]-	474.31715	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.32388

212.9

[M+Na]+

497.30582

228.3

[M-H]-

473.30932

223.3

[M+NH4]+

492.35042

215.1

[M+K]+

513.27976

218.5

[M+H-H2O]+

457.31386

210.4

[M+HCOO]-

519.31480

199.7

[M+CH3COO]-

533.33045

254.7

[M+Na-2H]-

495.29127

204.8

[M]+

474.31605

196.3

[M]-

474.31715

196.3

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

D-gln-7ahp-l-lyscar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe