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]+ 257.149576 163.0
[M+Na]+ 279.131518 165.6
[M-H]- 255.135024 160.5
[M+NH4]+ 274.176123 177.8
[M+K]+ 295.105458 164.7
[M+H-H2O]+ 239.139560 156.7
[M+HCOO]- 301.140501 181.5
[M+CH3COO]- 315.156151 199.9
[M+Na-2H]- 277.116966 159.5
[M]+ 256.14175142 161.4
[M]- 256.14284858 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