CID 505919

Chembl53049

Structural Information

Molecular Formula
C12H17F3N2O4
SMILES
CC(=O)N[C@@H]1[C@H](CC(=C[C@H]1OCCC(F)(F)F)C(=O)O)N
InChI
InChI=1S/C12H17F3N2O4/c1-6(18)17-10-8(16)4-7(11(19)20)5-9(10)21-3-2-12(13,14)15/h5,8-10H,2-4,16H2,1H3,(H,17,18)(H,19,20)/t8-,9+,10+/m0/s1
InChIKey
VOPLDVVYCKXZGJ-IVZWLZJFSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-(3,3,3-trifluoropropoxy)cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

310.11404 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12132 166.0
[M+Na]+ 333.10326 171.1
[M-H]- 309.10676 163.4
[M+NH4]+ 328.14786 179.2
[M+K]+ 349.07720 169.1
[M+H-H2O]+ 293.11130 157.4
[M+HCOO]- 355.11224 181.0
[M+CH3COO]- 369.12789 207.5
[M+Na-2H]- 331.08871 164.6
[M]+ 310.11349 159.7
[M]- 310.11459 159.7
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.