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]+ 281.113206 161.7
[M+Na]+ 303.095148 168.4
[M-H]- 279.098654 160.8
[M+NH4]+ 298.139753 176.6
[M+K]+ 319.069088 165.1
[M+H-H2O]+ 263.103190 155.8
[M+HCOO]- 325.104131 177.9
[M+CH3COO]- 339.119781 196.9
[M+Na-2H]- 301.080596 160.8
[M]+ 280.10538142 160.5
[M]- 280.10647858 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.