CID 81996

Ethyl l-tryptophanate

Structural Information

Molecular Formula
C13H16N2O2
SMILES
CCOC(=O)[C@H](CC1=CNC2=CC=CC=C21)N
InChI
InChI=1S/C13H16N2O2/c1-2-17-13(16)11(14)7-9-8-15-12-6-4-3-5-10(9)12/h3-6,8,11,15H,2,7,14H2,1H3/t11-/m0/s1
InChIKey
DABYEOZXRSTEGL-NSHDSACASA-N
Compound name
ethyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

33
References

609
Patents

232.12119 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.128466 152.8
[M+Na]+ 255.110408 160.1
[M-H]- 231.113914 154.4
[M+NH4]+ 250.155013 171.0
[M+K]+ 271.084348 156.5
[M+H-H2O]+ 215.118450 145.9
[M+HCOO]- 277.119391 174.4
[M+CH3COO]- 291.135041 190.2
[M+Na-2H]- 253.095856 156.3
[M]+ 232.12064142 153.2
[M]- 232.12173858 153.2
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