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]+ 315.07424 167.3
[M+Na]+ 337.05618 175.7
[M-H]- 313.05968 166.8
[M+NH4]+ 332.10078 182.2
[M+K]+ 353.03012 170.8
[M+H-H2O]+ 297.06422 162.8
[M+HCOO]- 359.06516 179.1
[M+CH3COO]- 373.08081 202.0
[M+Na-2H]- 335.04163 165.5
[M]+ 314.06641 168.6
[M]- 314.06751 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.