PubChemLite - Asp-glu-leu (C15H25N3O8)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N

InChI

InChI=1S/C15H25N3O8/c1-7(2)5-10(15(25)26)18-14(24)9(3-4-11(19)20)17-13(23)8(16)6-12(21)22/h7-10H,3-6,16H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)(H,25,26)/t8-,9-,10-/m0/s1

InChIKey

PDECQIHABNQRHN-GUBZILKMSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid

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]+	376.17143	188.4
[M+Na]+	398.15337	199.7
[M-H]-	374.15687	199.1
[M+NH4]+	393.19797	194.6
[M+K]+	414.12731	192.1
[M+H-H2O]+	358.16141	179.3
[M+HCOO]-	420.16235	176.6
[M+CH3COO]-	434.17800	222.6
[M+Na-2H]-	396.13882	182.7
[M]+	375.16360	178.7
[M]-	375.16470	178.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.17143

188.4

[M+Na]+

398.15337

199.7

[M-H]-

374.15687

199.1

[M+NH4]+

393.19797

194.6

[M+K]+

414.12731

192.1

[M+H-H2O]+

358.16141

179.3

[M+HCOO]-

420.16235

176.6

[M+CH3COO]-

434.17800

222.6

[M+Na-2H]-

396.13882

182.7

[M]+

375.16360

178.7

[M]-

375.16470

178.7

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

Asp-glu-leu

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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