PubChemLite - Advantame (C24H30N2O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O

InChI

InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1

InChIKey

YTKBWWKAVMSYHE-OALUTQOASA-N

Compound name

(3S)-3-[3-(3-hydroxy-4-methoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic 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]+	459.21258	209.5
[M+Na]+	481.19452	209.0
[M-H]-	457.19802	211.9
[M+NH4]+	476.23912	214.7
[M+K]+	497.16846	207.8
[M+H-H2O]+	441.20256	199.5
[M+HCOO]-	503.20350	226.2
[M+CH3COO]-	517.21915	235.6
[M+Na-2H]-	479.17997	205.6
[M]+	458.20475	212.1
[M]-	458.20585	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.21258

209.5

[M+Na]+

481.19452

209.0

[M-H]-

457.19802

211.9

[M+NH4]+

476.23912

214.7

[M+K]+

497.16846

207.8

[M+H-H2O]+

441.20256

199.5

[M+HCOO]-

503.20350

226.2

[M+CH3COO]-

517.21915

235.6

[M+Na-2H]-

479.17997

205.6

[M]+

458.20475

212.1

[M]-

458.20585

212.1

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

Advantame

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe