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

79
Patents

299.15213 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15941 172.0
[M+Na]+ 322.14135 175.2
[M-H]- 298.14485 177.7
[M+NH4]+ 317.18595 185.8
[M+K]+ 338.11529 173.0
[M+H-H2O]+ 282.14939 163.2
[M+HCOO]- 344.15033 193.8
[M+CH3COO]- 358.16598 206.1
[M+Na-2H]- 320.12680 174.6
[M]+ 299.15158 173.3
[M]- 299.15268 173.3
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