CID 77980

L-tryptophan methyl ester

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂

SMILES

COC(=O)[C@H](CC1=CNC2=CC=CC=C21)N

InChI

InChI=1S/C12H14N2O2/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h2-5,7,10,14H,6,13H2,1H3/t10-/m0/s1

InChIKey

KCUNTYMNJVXYKZ-JTQLQIEISA-N

Compound name

methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 198
References: 3951
Patents: 218.10553 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

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]+	219.11281	148.1
[M+Na]+	241.09475	155.9
[M-H]-	217.09825	149.9
[M+NH4]+	236.13935	166.9
[M+K]+	257.06869	152.5
[M+H-H2O]+	201.10279	141.5
[M+HCOO]-	263.10373	170.0
[M+CH3COO]-	277.11938	187.2
[M+Na-2H]-	239.08020	152.2
[M]+	218.10498	148.2
[M]-	218.10608	148.2

Literature stripe

literature stripe

Patent stripe

patents stripe