CID 176454326

L-cl-isd

Structural Information

Molecular Formula
C13H15ClN2O5
SMILES
C[C@@H]1C2=C(C(=CC(=C2C(=O)N1)OCC[C@@H](C(=O)O)N)O)Cl
InChI
InChI=1S/C13H15ClN2O5/c1-5-9-10(12(18)16-5)8(4-7(17)11(9)14)21-3-2-6(15)13(19)20/h4-6,17H,2-3,15H2,1H3,(H,16,18)(H,19,20)/t5-,6+/m1/s1
InChIKey
LCIBERXLSHFJAH-RITPCOANSA-N
Compound name
(2S)-2-amino-4-[[(1R)-7-chloro-6-hydroxy-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]oxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.06696 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.074236 167.3
[M+Na]+ 337.056178 175.7
[M-H]- 313.059684 166.8
[M+NH4]+ 332.100783 182.2
[M+K]+ 353.030118 170.8
[M+H-H2O]+ 297.064220 162.8
[M+HCOO]- 359.065161 179.1
[M+CH3COO]- 373.080811 202.0
[M+Na-2H]- 335.041626 165.5
[M]+ 314.06641142 168.6
[M]- 314.06750858 168.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.