CID 452985

134450-41-2

Structural Information

Molecular Formula
C33H37F2N3O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C(CCC2=CC=CC=C2)(F)F)NC(=O)CNC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C33H37F2N3O5/c1-23(2)29(38-28(39)21-36-32(42)43-22-26-16-10-5-11-17-26)31(41)37-27(20-25-14-8-4-9-15-25)30(40)33(34,35)19-18-24-12-6-3-7-13-24/h3-17,23,27,29H,18-22H2,1-2H3,(H,36,42)(H,37,41)(H,38,39)/t27-,29-/m0/s1
InChIKey
FXESQGVMUAWWTA-YTMVLYRLSA-N
Compound name
benzyl N-[2-[[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

593.27014 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.27742 242.3
[M+Na]+ 616.25936 237.8
[M-H]- 592.26286 246.1
[M+NH4]+ 611.30396 241.7
[M+K]+ 632.23330 235.4
[M+H-H2O]+ 576.26740 228.8
[M+HCOO]- 638.26834 255.4
[M+CH3COO]- 652.28399 265.0
[M+Na-2H]- 614.24481 237.4
[M]+ 593.26959 240.1
[M]- 593.27069 240.1
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

patents stripe