CID 496016

.beta.-methyl tryptophan methyl ester

Structural Information

Molecular Formula
C13H16N2O2
SMILES
CC(C1=CNC2=CC=CC=C21)C(C(=O)OC)N
InChI
InChI=1S/C13H16N2O2/c1-8(12(14)13(16)17-2)10-7-15-11-6-4-3-5-9(10)11/h3-8,12,15H,14H2,1-2H3
InChIKey
MODKVBLBJQCEKA-UHFFFAOYSA-N
Compound name
methyl 2-amino-3-(1H-indol-3-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

232.12119 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.12847 153.3
[M+Na]+ 255.11041 160.3
[M-H]- 231.11391 155.0
[M+NH4]+ 250.15501 171.4
[M+K]+ 271.08435 157.3
[M+H-H2O]+ 215.11845 146.6
[M+HCOO]- 277.11939 173.8
[M+CH3COO]- 291.13504 191.2
[M+Na-2H]- 253.09586 155.6
[M]+ 232.12064 153.1
[M]- 232.12174 153.1
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