CID 88217

19728-63-3

Structural Information

Molecular Formula
C12H15NO5
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1)O
InChI
InChI=1S/C12H15NO5/c1-8(14)10(11(15)16)13-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,13,17)(H,15,16)/t8-,10+/m1/s1
InChIKey
IPJUIRDNBFZGQN-SCZZXKLOSA-N
Compound name
(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

431
Patents

253.09502 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.10230 156.5
[M+Na]+ 276.08424 160.1
[M-H]- 252.08774 156.9
[M+NH4]+ 271.12884 171.1
[M+K]+ 292.05818 159.4
[M+H-H2O]+ 236.09228 149.8
[M+HCOO]- 298.09322 175.6
[M+CH3COO]- 312.10887 191.3
[M+Na-2H]- 274.06969 157.5
[M]+ 253.09447 156.0
[M]- 253.09557 156.0
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