CID 176454328

L-isd

Structural Information

Molecular Formula
C13H16N2O5
SMILES
C[C@@H]1C2=C(C(=CC(=C2)O)OCC[C@@H](C(=O)O)N)C(=O)N1
InChI
InChI=1S/C13H16N2O5/c1-6-8-4-7(16)5-10(11(8)12(17)15-6)20-3-2-9(14)13(18)19/h4-6,9,16H,2-3,14H2,1H3,(H,15,17)(H,18,19)/t6-,9+/m1/s1
InChIKey
PGLUCGSIGNLNKG-MUWHJKNJSA-N
Compound name
(2S)-2-amino-4-[[(1R)-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

280.10593 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11321 161.7
[M+Na]+ 303.09515 168.4
[M-H]- 279.09865 160.8
[M+NH4]+ 298.13975 176.6
[M+K]+ 319.06909 165.1
[M+H-H2O]+ 263.10319 155.8
[M+HCOO]- 325.10413 177.9
[M+CH3COO]- 339.11978 196.9
[M+Na-2H]- 301.08060 160.8
[M]+ 280.10538 160.5
[M]- 280.10648 160.5
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.