CID 7016092

35858-81-2

Structural Information

Molecular Formula

C₁₈H₁₈N₂O₂

SMILES

C1=CC=C(C=C1)COC(=O)[C@H](CC2=CNC3=CC=CC=C32)N

InChI

InChI=1S/C18H18N2O2/c19-16(18(21)22-12-13-6-2-1-3-7-13)10-14-11-20-17-9-5-4-8-15(14)17/h1-9,11,16,20H,10,12,19H2/t16-/m0/s1

InChIKey

TYQYRKDGHAPZRF-INIZCTEOSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 701
Patents: 294.13684 Da
Monoisotopic Mass: 3.0
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]+	295.144116	168.5
[M+Na]+	317.126058	174.8
[M-H]-	293.129564	173.1
[M+NH4]+	312.170663	183.6
[M+K]+	333.099998	169.5
[M+H-H2O]+	277.134100	160.2
[M+HCOO]-	339.135041	189.7
[M+CH3COO]-	353.150691	179.1
[M+Na-2H]-	315.111506	171.9
[M]+	294.13629142	168.2
[M]-	294.13738858	168.2

Literature stripe

literature stripe

Patent stripe

patents stripe