CID 489999

Chembl331153

Structural Information

Molecular Formula
C27H40F3N3O5
SMILES
CC(C)C[C@@H](C(=O)C(F)(F)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C27H40F3N3O5/c1-16(2)12-20(23(34)27(28,29)30)31-24(35)21(13-17(3)4)32-25(36)22(14-18(5)6)33-26(37)38-15-19-10-8-7-9-11-19/h7-11,16-18,20-22H,12-15H2,1-6H3,(H,31,35)(H,32,36)(H,33,37)/t20-,21-,22-/m0/s1
InChIKey
ZXWRJIWNWIVBKG-FKBYEOEOSA-N
Compound name
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-5-methyl-2-oxohexan-3-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

543.292 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.29928 216.4
[M+Na]+ 566.28122 232.9
[M-H]- 542.28472 228.0
[M+NH4]+ 561.32582 231.5
[M+K]+ 582.25516 229.4
[M+H-H2O]+ 526.28926 221.3
[M+HCOO]- 588.29020 209.0
[M+CH3COO]- 602.30585 260.1
[M+Na-2H]- 564.26667 220.8
[M]+ 543.29145 209.3
[M]- 543.29255 209.3
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.