CID 10958449

3-benzyloxycarbonylamino-2-hydroxy-4-phenyl-butyric acid

Structural Information

Molecular Formula
C18H19NO5
SMILES
C1=CC=C(C=C1)C[C@@H]([C@H](C(=O)O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H19NO5/c20-16(17(21)22)15(11-13-7-3-1-4-8-13)19-18(23)24-12-14-9-5-2-6-10-14/h1-10,15-16,20H,11-12H2,(H,19,23)(H,21,22)/t15-,16+/m0/s1
InChIKey
JXJYTERRLRAUSF-JKSUJKDBSA-N
Compound name
(2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

329.1263 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.13358 176.6
[M+Na]+ 352.11552 178.6
[M-H]- 328.11902 179.5
[M+NH4]+ 347.16012 187.4
[M+K]+ 368.08946 176.2
[M+H-H2O]+ 312.12356 168.1
[M+HCOO]- 374.12450 195.0
[M+CH3COO]- 388.14015 205.2
[M+Na-2H]- 350.10097 177.3
[M]+ 329.12575 175.6
[M]- 329.12685 175.6
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