CID 480258

Chembl54758

Structural Information

Molecular Formula
C12H20N2O4
SMILES
CCCO[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C12H20N2O4/c1-3-4-18-10-6-8(12(16)17)5-9(13)11(10)14-7(2)15/h6,9-11H,3-5,13H2,1-2H3,(H,14,15)(H,16,17)/t9-,10+,11+/m0/s1
InChIKey
UNJFVQQPDOQFDW-HBNTYKKESA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-propoxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

256.1423 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.149576 158.8
[M+Na]+ 279.131518 163.3
[M-H]- 255.135024 160.2
[M+NH4]+ 274.176123 174.3
[M+K]+ 295.105458 162.0
[M+H-H2O]+ 239.139560 152.3
[M+HCOO]- 301.140501 178.5
[M+CH3COO]- 315.156151 199.6
[M+Na-2H]- 277.116966 158.0
[M]+ 256.14175142 156.6
[M]- 256.14284858 156.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe