CID 9883276

4bjw383kyq

Structural Information

Molecular Formula
C18H19NO4
SMILES
CCOC(=O)[C@@H]([C@H](C1=CC=CC=C1)NC(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C18H19NO4/c1-2-23-18(22)16(20)15(13-9-5-3-6-10-13)19-17(21)14-11-7-4-8-12-14/h3-12,15-16,20H,2H2,1H3,(H,19,21)/t15-,16+/m0/s1
InChIKey
OQAQLARGRIIKCB-JKSUJKDBSA-N
Compound name
ethyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

313.1314 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.138676 174.0
[M+Na]+ 336.120618 176.6
[M-H]- 312.124124 178.4
[M+NH4]+ 331.165223 186.3
[M+K]+ 352.094558 174.3
[M+H-H2O]+ 296.128660 165.6
[M+HCOO]- 358.129601 193.7
[M+CH3COO]- 372.145251 205.3
[M+Na-2H]- 334.106066 175.0
[M]+ 313.13085142 173.5
[M]- 313.13194858 173.5
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