CID 115678

1-benzyl-5-methoxytryptophan

Structural Information

Molecular Formula
C19H20N2O3
SMILES
COC1=CC2=C(C=C1)N(C=C2CC(C(=O)O)N)CC3=CC=CC=C3
InChI
InChI=1S/C19H20N2O3/c1-24-15-7-8-18-16(10-15)14(9-17(20)19(22)23)12-21(18)11-13-5-3-2-4-6-13/h2-8,10,12,17H,9,11,20H2,1H3,(H,22,23)
InChIKey
UXMTUUFYPGQFAE-UHFFFAOYSA-N
Compound name
2-amino-3-(1-benzyl-5-methoxyindol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.1474 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.154676 176.4
[M+Na]+ 347.136618 183.7
[M-H]- 323.140124 181.5
[M+NH4]+ 342.181223 190.7
[M+K]+ 363.110558 179.0
[M+H-H2O]+ 307.144660 168.1
[M+HCOO]- 369.145601 197.4
[M+CH3COO]- 383.161251 209.4
[M+Na-2H]- 345.122066 177.9
[M]+ 324.14685142 178.7
[M]- 324.14794858 178.7
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

No patent data available for this compound.