CID 479393

Methyl (3s,4r)-5,5,5-trifluoro-3-hydroxy-4-(phenoxycarbonylamino)pentanoate

Structural Information

Molecular Formula
C13H14F3NO5
SMILES
COC(=O)C[C@@H]([C@H](C(F)(F)F)NC(=O)OC1=CC=CC=C1)O
InChI
InChI=1S/C13H14F3NO5/c1-21-10(19)7-9(18)11(13(14,15)16)17-12(20)22-8-5-3-2-4-6-8/h2-6,9,11,18H,7H2,1H3,(H,17,20)/t9-,11+/m0/s1
InChIKey
HEFJSEPTBCLPJT-GXSJLCMTSA-N
Compound name
methyl (3S,4R)-5,5,5-trifluoro-3-hydroxy-4-(phenoxycarbonylamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.0824 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.08968 167.5
[M+Na]+ 344.07162 171.8
[M-H]- 320.07512 165.2
[M+NH4]+ 339.11622 180.0
[M+K]+ 360.04556 171.0
[M+H-H2O]+ 304.07966 158.2
[M+HCOO]- 366.08060 183.0
[M+CH3COO]- 380.09625 203.7
[M+Na-2H]- 342.05707 167.8
[M]+ 321.08185 165.0
[M]- 321.08295 165.0
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

No patent data available for this compound.