PubChemLite - Glu-glu-glu (C15H23N3O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H23N3O10/c16-7(1-4-10(19)20)13(25)17-8(2-5-11(21)22)14(26)18-9(15(27)28)3-6-12(23)24/h7-9H,1-6,16H2,(H,17,25)(H,18,26)(H,19,20)(H,21,22)(H,23,24)(H,27,28)/t7-,8-,9-/m0/s1

InChIKey

BUZMZDDKFCSKOT-CIUDSAMLSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic 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]+	406.14562	190.7
[M+Na]+	428.12756	200.3
[M-H]-	404.13106	202.4
[M+NH4]+	423.17216	196.2
[M+K]+	444.10150	192.3
[M+H-H2O]+	388.13560	190.0
[M+HCOO]-	450.13654	177.8
[M+CH3COO]-	464.15219	224.9
[M+Na-2H]-	426.11301	183.8
[M]+	405.13779	180.1
[M]-	405.13889	180.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.14562

190.7

[M+Na]+

428.12756

200.3

[M-H]-

404.13106

202.4

[M+NH4]+

423.17216

196.2

[M+K]+

444.10150

192.3

[M+H-H2O]+

388.13560

190.0

[M+HCOO]-

450.13654

177.8

[M+CH3COO]-

464.15219

224.9

[M+Na-2H]-

426.11301

183.8

[M]+

405.13779

180.1

[M]-

405.13889

180.1

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

Glu-glu-glu

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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