CID 10389431

Advantame

Structural Information

Molecular Formula
C24H30N2O7
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

compound 2d structure
2
Annotation Hits

12
References

4900
Patents

458.2053 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.21258 209.6
[M+Na]+ 481.19452 215.3
[M+NH4]+ 476.23912 211.1
[M+K]+ 497.16846 213.0
[M-H]- 457.19802 209.4
[M+Na-2H]- 479.17997 211.3
[M]+ 458.20475 209.6
[M]- 458.20585 209.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe