PubChemLite - D-gln-4abp-l-lyscar (C18H36N6O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H36N6O6/c19-8-2-1-5-13(12-30-18(28)29)23-16(26)11-24(10-4-3-9-20)17(27)14(21)6-7-15(22)25/h13-14H,1-12,19-21H2,(H2,22,25)(H,23,26)(H,28,29)/t13-,14+/m0/s1

InChIKey

WNTWVVAOLQYZMK-UONOGXRCSA-N

Compound name

[(2S)-6-amino-2-[[2-[4-aminobutyl-[(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]+	433.27690	203.0
[M+Na]+	455.25884	218.9
[M-H]-	431.26234	214.4
[M+NH4]+	450.30344	205.3
[M+K]+	471.23278	207.9
[M+H-H2O]+	415.26688	200.9
[M+HCOO]-	477.26782	191.1
[M+CH3COO]-	491.28347	246.3
[M+Na-2H]-	453.24429	196.1
[M]+	432.26907	186.6
[M]-	432.27017	186.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.27690

203.0

[M+Na]+

455.25884

218.9

[M-H]-

431.26234

214.4

[M+NH4]+

450.30344

205.3

[M+K]+

471.23278

207.9

[M+H-H2O]+

415.26688

200.9

[M+HCOO]-

477.26782

191.1

[M+CH3COO]-

491.28347

246.3

[M+Na-2H]-

453.24429

196.1

[M]+

432.26907

186.6

[M]-

432.27017

186.6

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

D-gln-4abp-l-lyscar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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