PubChemLite - 4abp-7ahp-l-lyscar (C22H46N6O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H46N6O5/c23-11-5-2-1-3-9-15-28(21(30)16-26-14-8-7-13-25)17-20(29)27-19(10-4-6-12-24)18-33-22(31)32/h19,26H,1-18,23-25H2,(H,27,29)(H,31,32)/t19-/m0/s1

InChIKey

CCVXORRHQIAUFB-IBGZPJMESA-N

Compound name

[(2S)-6-amino-2-[[2-[[2-(4-aminobutylamino)acetyl]-(7-aminoheptyl)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]+	475.36025	228.6
[M+Na]+	497.34219	243.0
[M-H]-	473.34569	235.2
[M+NH4]+	492.38679	227.7
[M+K]+	513.31613	233.0
[M+H-H2O]+	457.35023	224.9
[M+HCOO]-	519.35117	219.3
[M+CH3COO]-	533.36682	254.5
[M+Na-2H]-	495.32764	217.8
[M]+	474.35242	212.4
[M]-	474.35352	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.36025

228.6

[M+Na]+

497.34219

243.0

[M-H]-

473.34569

235.2

[M+NH4]+

492.38679

227.7

[M+K]+

513.31613

233.0

[M+H-H2O]+

457.35023

224.9

[M+HCOO]-

519.35117

219.3

[M+CH3COO]-

533.36682

254.5

[M+Na-2H]-

495.32764

217.8

[M]+

474.35242

212.4

[M]-

474.35352

212.4

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

4abp-7ahp-l-lyscar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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