CID 10176516

(2r,3s)-3-phenylisoserine methyl ester

Structural Information

Molecular Formula
C10H13NO3
SMILES
COC(=O)[C@@H]([C@H](C1=CC=CC=C1)N)O
InChI
InChI=1S/C10H13NO3/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7/h2-6,8-9,12H,11H2,1H3/t8-,9+/m0/s1
InChIKey
WZPZWAQKLOPJEL-DTWKUNHWSA-N
Compound name
methyl (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

195.08954 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.096816 143.2
[M+Na]+ 218.078758 148.3
[M-H]- 194.082264 144.8
[M+NH4]+ 213.123363 160.9
[M+K]+ 234.052698 147.3
[M+H-H2O]+ 178.086800 137.0
[M+HCOO]- 240.087741 164.2
[M+CH3COO]- 254.103391 183.2
[M+Na-2H]- 216.064206 145.7
[M]+ 195.08899142 141.4
[M]- 195.09008858 141.4
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