CID 6482643

Chembl380798

Structural Information

Molecular Formula
C39H51F3N6O8
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CC(=CC=C2)C(F)(F)F)NC(=O)[C@H](C3CCCCC3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H51F3N6O8/c1-5-13-27(32(50)36(54)44-22-29(49)47-30(33(43)51)24-15-8-6-9-16-24)45-34(52)28(21-23-14-12-19-26(20-23)39(40,41)42)46-35(53)31(25-17-10-7-11-18-25)48-37(55)56-38(2,3)4/h6,8-9,12,14-16,19-20,25,27-28,30-31H,5,7,10-11,13,17-18,21-22H2,1-4H3,(H2,43,51)(H,44,54)(H,45,52)(H,46,53)(H,47,49)(H,48,55)/t27?,28-,30-,31-/m0/s1
InChIKey
CHOYCXCWKPJXFF-OOWXYQDFSA-N
Compound name
tert-butyl N-[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

788.3721 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.37938 270.2
[M+Na]+ 811.36132 272.3
[M-H]- 787.36482 274.8
[M+NH4]+ 806.40592 273.7
[M+K]+ 827.33526 264.2
[M+H-H2O]+ 771.36936 246.9
[M+HCOO]- 833.37030 274.4
[M+CH3COO]- 847.38595 307.0
[M+Na-2H]- 809.34677 306.1
[M]+ 788.37155 309.3
[M]- 788.37265 309.3
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.