CID 7014888

(2s)-2-{[(benzyloxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid

Structural Information

Molecular Formula
C13H15NO6
SMILES
COC(=O)C[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C13H15NO6/c1-19-11(15)7-10(12(16)17)14-13(18)20-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,18)(H,16,17)/t10-/m0/s1
InChIKey
PHMBNDDHIBIDRQ-JTQLQIEISA-N
Compound name
(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

147
Patents

281.08994 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.09722 161.9
[M+Na]+ 304.07916 165.7
[M-H]- 280.08266 163.5
[M+NH4]+ 299.12376 175.9
[M+K]+ 320.05310 165.7
[M+H-H2O]+ 264.08720 154.6
[M+HCOO]- 326.08814 182.6
[M+CH3COO]- 340.10379 197.3
[M+Na-2H]- 302.06461 163.1
[M]+ 281.08939 164.3
[M]- 281.09049 164.3
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