CID 19762193

Tryptophylmethionine

Structural Information

Molecular Formula

C₁₆H₂₁N₃O₃S

SMILES

CSCCC(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)N

InChI

InChI=1S/C16H21N3O3S/c1-23-7-6-14(16(21)22)19-15(20)12(17)8-10-9-18-13-5-3-2-4-11(10)13/h2-5,9,12,14,18H,6-8,17H2,1H3,(H,19,20)(H,21,22)

InChIKey

BVZABQIRMYTKCF-UHFFFAOYSA-N

Compound name

2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 335.13037 Da
Monoisotopic Mass: -1.4
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]+	336.137646	177.9
[M+Na]+	358.119588	181.8
[M-H]-	334.123094	177.5
[M+NH4]+	353.164193	190.9
[M+K]+	374.093528	177.4
[M+H-H2O]+	318.127630	170.8
[M+HCOO]-	380.128571	190.9
[M+CH3COO]-	394.144221	209.0
[M+Na-2H]-	356.105036	176.1
[M]+	335.12982142	178.7
[M]-	335.13091858	178.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe