CID 505927

Chembl54652

Structural Information

Molecular Formula
C12H20N2O3S
SMILES
CCCS[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C12H20N2O3S/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
SYMUFQWWJBHWKE-HBNTYKKESA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-propylsulfanylcyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

272.11948 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.12676 162.3
[M+Na]+ 295.10870 166.4
[M-H]- 271.11220 163.3
[M+NH4]+ 290.15330 177.5
[M+K]+ 311.08264 163.1
[M+H-H2O]+ 255.11674 155.7
[M+HCOO]- 317.11768 176.1
[M+CH3COO]- 331.13333 201.0
[M+Na-2H]- 293.09415 159.1
[M]+ 272.11893 160.8
[M]- 272.12003 160.8
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

No patent data available for this compound.