CID 71402106

Dtxsid50890478

Structural Information

Molecular Formula
C8H11NO9
SMILES
C([C@@H](C(=O)O)N[C@@H](C(C(=O)O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C8H11NO9/c10-3(11)1-2(6(13)14)9-4(7(15)16)5(12)8(17)18/h2,4-5,9,12H,1H2,(H,10,11)(H,13,14)(H,15,16)(H,17,18)/t2-,4-,5?/m0/s1
InChIKey
XYBHHDIIOKAINY-VKVHHPIVSA-N
Compound name
(2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

265.0434 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.05068 151.3
[M+Na]+ 288.03262 153.3
[M-H]- 264.03612 144.2
[M+NH4]+ 283.07722 162.4
[M+K]+ 304.00656 154.8
[M+H-H2O]+ 248.04066 145.7
[M+HCOO]- 310.04160 163.7
[M+CH3COO]- 324.05725 189.6
[M+Na-2H]- 286.01807 146.9
[M]+ 265.04285 148.6
[M]- 265.04395 148.6
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.