CID 489361

Benzyl n-[(1s)-1-[[(1s)-1-[(4-benzyloxyphenyl)methyl]-3,3-difluoro-4-morpholino-2,4-dioxo-butyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C35H39F2N3O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)C(C(=O)N3CCOCC3)(F)F)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C35H39F2N3O7/c1-24(2)30(39-34(44)47-23-27-11-7-4-8-12-27)32(42)38-29(31(41)35(36,37)33(43)40-17-19-45-20-18-40)21-25-13-15-28(16-14-25)46-22-26-9-5-3-6-10-26/h3-16,24,29-30H,17-23H2,1-2H3,(H,38,42)(H,39,44)/t29-,30-/m0/s1
InChIKey
XUVGKKLPOIPMLD-KYJUHHDHSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-4,4-difluoro-5-morpholin-4-yl-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

651.27563 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.28291 249.8
[M+Na]+ 674.26485 243.9
[M-H]- 650.26835 255.3
[M+NH4]+ 669.30945 243.7
[M+K]+ 690.23879 243.9
[M+H-H2O]+ 634.27289 235.0
[M+HCOO]- 696.27383 256.2
[M+CH3COO]- 710.28948 271.5
[M+Na-2H]- 672.25030 244.5
[M]+ 651.27508 246.4
[M]- 651.27618 246.4
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.