CID 100098

Schembl751143

Structural Information

Molecular Formula
C8H14N2O5
SMILES
CC(C(=O)O)NC(=O)C(CCC(=O)O)N
InChI
InChI=1S/C8H14N2O5/c1-4(8(14)15)10-7(13)5(9)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)
InChIKey
JZDHUJAFXGNDSB-UHFFFAOYSA-N
Compound name
4-amino-5-(1-carboxyethylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

218.09027 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.09755 148.6
[M+Na]+ 241.07949 151.9
[M-H]- 217.08299 145.3
[M+NH4]+ 236.12409 164.0
[M+K]+ 257.05343 152.4
[M+H-H2O]+ 201.08753 142.7
[M+HCOO]- 263.08847 166.9
[M+CH3COO]- 277.10412 189.4
[M+Na-2H]- 239.06494 146.7
[M]+ 218.08972 145.8
[M]- 218.09082 145.8
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