CID 134601

Aspartame

Structural Information

Molecular Formula
C14H18N2O5
SMILES
COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
InChIKey
IAOZJIPTCAWIRG-QWRGUYRKSA-N
Compound name
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

1422
References

67923
Patents

294.12158 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.12886 168.3
[M+Na]+ 317.11080 170.6
[M-H]- 293.11430 169.2
[M+NH4]+ 312.15540 181.1
[M+K]+ 333.08474 170.1
[M+H-H2O]+ 277.11884 160.7
[M+HCOO]- 339.11978 187.8
[M+CH3COO]- 353.13543 204.6
[M+Na-2H]- 315.09625 166.9
[M]+ 294.12103 167.3
[M]- 294.12213 167.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe