CID 6995008

1-benzyl d-aspartate

Structural Information

Molecular Formula
C11H13NO4
SMILES
C1=CC=C(C=C1)COC(=O)[C@@H](CC(=O)O)N
InChI
InChI=1S/C11H13NO4/c12-9(6-10(13)14)11(15)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)/t9-/m1/s1
InChIKey
NJSRYBIBUXBNSW-SECBINFHSA-N
Compound name
(3R)-3-amino-4-oxo-4-phenylmethoxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

223.08446 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09174 149.3
[M+Na]+ 246.07368 157.8
[M+NH4]+ 241.11828 154.8
[M+K]+ 262.04762 154.6
[M-H]- 222.07718 148.9
[M+Na-2H]- 244.05913 152.9
[M]+ 223.08391 149.8
[M]- 223.08501 149.8
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