CID 516004

Chembl94600

Structural Information

Molecular Formula
C28H33F3N4O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CNC(=O)C(F)(F)F)C=O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C28H33F3N4O6/c1-18(2)13-22(35-27(40)41-17-20-11-7-4-8-12-20)25(38)34-23(14-19-9-5-3-6-10-19)24(37)33-21(16-36)15-32-26(39)28(29,30)31/h3-12,16,18,21-23H,13-15,17H2,1-2H3,(H,32,39)(H,33,37)(H,34,38)(H,35,40)/t21-,22-,23-/m0/s1
InChIKey
DVYDVLADMAVBLX-VABKMULXSA-N
Compound name
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(2,2,2-trifluoroacetyl)amino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

578.2352 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.24248 234.4
[M+Na]+ 601.22442 230.5
[M-H]- 577.22792 234.5
[M+NH4]+ 596.26902 234.8
[M+K]+ 617.19836 230.1
[M+H-H2O]+ 561.23246 221.4
[M+HCOO]- 623.23340 247.6
[M+CH3COO]- 637.24905 263.6
[M+Na-2H]- 599.20987 228.5
[M]+ 578.23465 231.2
[M]- 578.23575 231.2
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.