CID 9810996

Neotame

Structural Information

Molecular Formula
C20H30N2O5
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

compound 2d structure
5
Annotation Hits

74
References

33083
Patents

378.21548 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.22276 191.6
[M+Na]+ 401.20470 195.8
[M+NH4]+ 396.24930 193.9
[M+K]+ 417.17864 194.3
[M-H]- 377.20820 189.4
[M+Na-2H]- 399.19015 192.0
[M]+ 378.21493 190.8
[M]- 378.21603 190.8
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