CID 5481833

Methyl (2s)-2-[[(3s,4r)-5,5,5-trifluoro-3-hydroxy-4-(phenoxycarbonylamino)pentanoyl]amino]propanoate

Structural Information

Molecular Formula
C16H19F3N2O6
SMILES
C[C@@H](C(=O)OC)NC(=O)C[C@@H]([C@H](C(F)(F)F)NC(=O)OC1=CC=CC=C1)O
InChI
InChI=1S/C16H19F3N2O6/c1-9(14(24)26-2)20-12(23)8-11(22)13(16(17,18)19)21-15(25)27-10-6-4-3-5-7-10/h3-7,9,11,13,22H,8H2,1-2H3,(H,20,23)(H,21,25)/t9-,11-,13+/m0/s1
InChIKey
YVBHWXJFTRFHJI-XHVZSJERSA-N
Compound name
methyl (2S)-2-[[(3S,4R)-5,5,5-trifluoro-3-hydroxy-4-(phenoxycarbonylamino)pentanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.1195 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.12678 185.0
[M+Na]+ 415.10872 186.8
[M-H]- 391.11222 182.3
[M+NH4]+ 410.15332 194.0
[M+K]+ 431.08266 187.0
[M+H-H2O]+ 375.11676 175.0
[M+HCOO]- 437.11770 199.1
[M+CH3COO]- 451.13335 220.5
[M+Na-2H]- 413.09417 182.3
[M]+ 392.11895 182.3
[M]- 392.12005 182.3
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.