CID 87730065

Chebi:143557

Structural Information

Molecular Formula
C12H20N2O4
SMILES
CCC/C(=C/C(=O)N[C@@H](CCC(=O)N)C(=O)O)/C
InChI
InChI=1S/C12H20N2O4/c1-3-4-8(2)7-11(16)14-9(12(17)18)5-6-10(13)15/h7,9H,3-6H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/b8-7+/t9-/m0/s1
InChIKey
AUBGCRXOZPJJJG-FLOXNTQESA-N
Compound name
(2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

256.1423 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.14958 163.0
[M+Na]+ 279.13152 165.6
[M-H]- 255.13502 160.5
[M+NH4]+ 274.17612 177.8
[M+K]+ 295.10546 164.7
[M+H-H2O]+ 239.13956 156.7
[M+HCOO]- 301.14050 181.5
[M+CH3COO]- 315.15615 199.9
[M+Na-2H]- 277.11697 159.5
[M]+ 256.14175 161.4
[M]- 256.14285 161.4
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