CID 121355

N-(1-oxobutyl)-l-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

13
Patents

203.07938 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.086656 144.2
[M+Na]+ 226.068598 148.6
[M-H]- 202.072104 141.4
[M+NH4]+ 221.113203 161.0
[M+K]+ 242.042538 148.6
[M+H-H2O]+ 186.076640 138.8
[M+HCOO]- 248.077581 163.1
[M+CH3COO]- 262.093231 183.5
[M+Na-2H]- 224.054046 144.4
[M]+ 203.07883142 143.9
[M]- 203.07992858 143.9
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