CID 456597

5,5,5-trifluoro-3-hydroxy-4-[2-(5,5,5-trifluoro-3-hydroxy-4-{3-methyl-2-[3-methyl-2-(3-methyl-butyrylamino)-butyrylamino]-butyrylamino}-pentanoylamino)-propionylamino]-pentanoic acid

Structural Information

Molecular Formula
C28H45F6N5O9
SMILES
C[C@@H](C(=O)N[C@H]([C@H](CC(=O)O)O)C(F)(F)F)NC(=O)C[C@@H]([C@H](C(F)(F)F)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O
InChI
InChI=1S/C28H45F6N5O9/c1-11(2)8-17(42)36-20(12(3)4)25(47)37-21(13(5)6)26(48)39-22(27(29,30)31)15(40)9-18(43)35-14(7)24(46)38-23(28(32,33)34)16(41)10-19(44)45/h11-16,20-23,40-41H,8-10H2,1-7H3,(H,35,43)(H,36,42)(H,37,47)(H,38,46)(H,39,48)(H,44,45)/t14-,15-,16-,20-,21-,22+,23+/m0/s1
InChIKey
UDWBPCUKJLZZFA-AIBCRYBESA-N
Compound name
(3S,4R)-5,5,5-trifluoro-3-hydroxy-4-[[(2S)-2-[[(3S,4R)-5,5,5-trifluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

709.31213 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.31941 223.4
[M+Na]+ 732.30135 236.1
[M-H]- 708.30485 247.3
[M+NH4]+ 727.34595 241.9
[M+K]+ 748.27529 240.8
[M+H-H2O]+ 692.30939 221.3
[M+HCOO]- 754.31033 190.4
[M+CH3COO]- 768.32598 287.6
[M+Na-2H]- 730.28680 286.7
[M]+ 709.31158 211.0
[M]- 709.31268 211.0
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.