CID 483672

Chembl310738

Structural Information

Molecular Formula
C32H49F3N6O11
SMILES
CCC[C@@H](C(=O)C(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C32H49F3N6O11/c1-7-10-18(26(47)32(33,34)35)37-29(50)21-11-9-12-41(21)31(52)24(15(3)4)39-30(51)25(16(5)8-2)40-28(49)20(14-23(45)46)38-27(48)19(13-22(43)44)36-17(6)42/h15-16,18-21,24-25H,7-14H2,1-6H3,(H,36,42)(H,37,50)(H,38,48)(H,39,51)(H,40,49)(H,43,44)(H,45,46)/t16-,18-,19-,20+,21-,24-,25-/m0/s1
InChIKey
RFFLKYMPEXAZRV-VJDGMENDSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

750.3411 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.34838 257.0
[M+Na]+ 773.33032 254.0
[M-H]- 749.33382 262.2
[M+NH4]+ 768.37492 259.0
[M+K]+ 789.30426 249.2
[M+H-H2O]+ 733.33836 235.6
[M+HCOO]- 795.33930 259.8
[M+CH3COO]- 809.35495 296.5
[M+Na-2H]- 771.31577 288.4
[M]+ 750.34055 290.2
[M]- 750.34165 290.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.