CID 5481832

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

Structural Information

Molecular Formula
C15H17F3N2O6
SMILES
C[C@@H](C(=O)O)NC(=O)C[C@@H]([C@H](C(F)(F)F)NC(=O)OC1=CC=CC=C1)O
InChI
InChI=1S/C15H17F3N2O6/c1-8(13(23)24)19-11(22)7-10(21)12(15(16,17)18)20-14(25)26-9-5-3-2-4-6-9/h2-6,8,10,12,21H,7H2,1H3,(H,19,22)(H,20,25)(H,23,24)/t8-,10-,12+/m0/s1
InChIKey
QLSKZTYSUGMNFY-PTOFAABTSA-N
Compound name
(2S)-2-[[(3S,4R)-5,5,5-trifluoro-3-hydroxy-4-(phenoxycarbonylamino)pentanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.10388 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.11116 180.1
[M+Na]+ 401.09310 181.7
[M-H]- 377.09660 176.1
[M+NH4]+ 396.13770 188.8
[M+K]+ 417.06704 181.4
[M+H-H2O]+ 361.10114 170.4
[M+HCOO]- 423.10208 192.9
[M+CH3COO]- 437.11773 216.1
[M+Na-2H]- 399.07855 177.4
[M]+ 378.10333 175.2
[M]- 378.10443 175.2
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.