CID 16217031

N,n-dibenzyl-l-serine methyl ester

Structural Information

Molecular Formula

C₁₈H₂₁NO₃

SMILES

COC(=O)[C@H](CO)N(CC1=CC=CC=C1)CC2=CC=CC=C2

InChI

InChI=1S/C18H21NO3/c1-22-18(21)17(14-20)19(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,17,20H,12-14H2,1H3/t17-/m0/s1

InChIKey

VAAGDABRDJFHHK-KRWDZBQOSA-N

Compound name

methyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 299.15213 Da
Monoisotopic Mass: 2.5
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]+	300.159406	172.0
[M+Na]+	322.141348	175.2
[M-H]-	298.144854	177.7
[M+NH4]+	317.185953	185.8
[M+K]+	338.115288	173.0
[M+H-H2O]+	282.149390	163.2
[M+HCOO]-	344.150331	193.8
[M+CH3COO]-	358.165981	206.1
[M+Na-2H]-	320.126796	174.6
[M]+	299.15158142	173.3
[M]-	299.15267858	173.3

Literature stripe

literature stripe

Patent stripe

patents stripe