PubChemLite - Neotame (C20H30N2O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC

InChI

InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1

InChIKey

HLIAVLHNDJUHFG-HOTGVXAUSA-N

Compound name

(3S)-3-(3,3-dimethylbutylamino)-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]+	379.22276	193.4
[M+Na]+	401.20470	193.5
[M-H]-	377.20820	194.0
[M+NH4]+	396.24930	203.2
[M+K]+	417.17864	192.8
[M+H-H2O]+	361.21274	185.6
[M+HCOO]-	423.21368	210.0
[M+CH3COO]-	437.22933	222.5
[M+Na-2H]-	399.19015	191.2
[M]+	378.21493	195.0
[M]-	378.21603	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.22276

193.4

[M+Na]+

401.20470

193.5

[M-H]-

377.20820

194.0

[M+NH4]+

396.24930

203.2

[M+K]+

417.17864

192.8

[M+H-H2O]+

361.21274

185.6

[M+HCOO]-

423.21368

210.0

[M+CH3COO]-

437.22933

222.5

[M+Na-2H]-

399.19015

191.2

[M]+

378.21493

195.0

[M]-

378.21603

195.0

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

Neotame

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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