CID 121355

N-butyryl-dl-aspartic acid

Structural Information

Molecular Formula
C8H13NO5
SMILES
CCCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C8H13NO5/c1-2-3-6(10)9-5(8(13)14)4-7(11)12/h5H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t5-/m0/s1
InChIKey
AKENSLPCKUWJFX-YFKPBYRVSA-N
Compound name
(2S)-2-(butanoylamino)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

203.07938 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.08666 144.9
[M+Na]+ 226.06860 150.0
[M+NH4]+ 221.11320 148.4
[M+K]+ 242.04254 149.3
[M-H]- 202.07210 140.3
[M+Na-2H]- 224.05405 143.8
[M]+ 203.07883 143.4
[M]- 203.07993 143.4
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

patents stripe