PubChemLite - Glu-asp-phe (C18H23N3O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N

InChI

InChI=1S/C18H23N3O8/c19-11(6-7-14(22)23)16(26)20-12(9-15(24)25)17(27)21-13(18(28)29)8-10-4-2-1-3-5-10/h1-5,11-13H,6-9,19H2,(H,20,26)(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t11-,12-,13-/m0/s1

InChIKey

PAQUJCSYVIBPLC-AVGNSLFASA-N

Compound name

(4S)-4-amino-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic 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]+	410.15581	192.8
[M+Na]+	432.13775	190.7
[M-H]-	408.14125	190.2
[M+NH4]+	427.18235	198.2
[M+K]+	448.11169	191.7
[M+H-H2O]+	392.14579	184.3
[M+HCOO]-	454.14673	206.9
[M+CH3COO]-	468.16238	226.6
[M+Na-2H]-	430.12320	186.1
[M]+	409.14798	189.6
[M]-	409.14908	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.15581

192.8

[M+Na]+

432.13775

190.7

[M-H]-

408.14125

190.2

[M+NH4]+

427.18235

198.2

[M+K]+

448.11169

191.7

[M+H-H2O]+

392.14579

184.3

[M+HCOO]-

454.14673

206.9

[M+CH3COO]-

468.16238

226.6

[M+Na-2H]-

430.12320

186.1

[M]+

409.14798

189.6

[M]-

409.14908

189.6

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

Glu-asp-phe

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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