CID 505922

(3r,4r,5s)-5-amino-3-propoxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylic acid

Structural Information

Molecular Formula
C12H17F3N2O4
SMILES
CCCO[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C(F)(F)F)N)C(=O)O
InChI
InChI=1S/C12H17F3N2O4/c1-2-3-21-8-5-6(10(18)19)4-7(16)9(8)17-11(20)12(13,14)15/h5,7-9H,2-4,16H2,1H3,(H,17,20)(H,18,19)/t7-,8+,9+/m0/s1
InChIKey
LSTDSHDWUMFIPV-DJLDLDEBSA-N
Compound name
(3R,4R,5S)-5-amino-3-propoxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

310.11404 Da
Monoisotopic Mass

-1.7
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

patents stripe