CID 479389

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

Structural Information

Molecular Formula
C14H21F6N3O6
SMILES
C[C@@H](C(=O)N[C@H]([C@H](CC(=O)OC)O)C(F)(F)F)NC(=O)C[C@@H]([C@H](C(F)(F)F)N)O
InChI
InChI=1S/C14H21F6N3O6/c1-5(22-8(26)3-6(24)10(21)13(15,16)17)12(28)23-11(14(18,19)20)7(25)4-9(27)29-2/h5-7,10-11,24-25H,3-4,21H2,1-2H3,(H,22,26)(H,23,28)/t5-,6-,7-,10+,11+/m0/s1
InChIKey
GULFWZNQLRQWNS-SCHSDGAFSA-N
Compound name
methyl (3S,4R)-4-[[(2S)-2-[[(3S,4R)-4-amino-5,5,5-trifluoro-3-hydroxypentanoyl]amino]propanoyl]amino]-5,5,5-trifluoro-3-hydroxypentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.13345 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.14073 182.3
[M+Na]+ 464.12267 193.5
[M-H]- 440.12617 195.0
[M+NH4]+ 459.16727 190.6
[M+K]+ 480.09661 190.6
[M+H-H2O]+ 424.13071 179.5
[M+HCOO]- 486.13165 174.7
[M+CH3COO]- 500.14730 231.9
[M+Na-2H]- 462.10812 177.8
[M]+ 441.13290 170.4
[M]- 441.13400 170.4
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.