CID 489360

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

Structural Information

Molecular Formula
C28H33F2N3O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C(C(=O)N2CCOCC2)(F)F)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C28H33F2N3O6/c1-19(2)23(32-27(37)39-18-21-11-7-4-8-12-21)25(35)31-22(17-20-9-5-3-6-10-20)24(34)28(29,30)26(36)33-13-15-38-16-14-33/h3-12,19,22-23H,13-18H2,1-2H3,(H,31,35)(H,32,37)/t22-,23-/m0/s1
InChIKey
IAPSNUFKTLQEHJ-GOTSBHOMSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-4,4-difluoro-5-morpholin-4-yl-3,5-dioxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

545.23376 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.24104 226.3
[M+Na]+ 568.22298 222.2
[M-H]- 544.22648 229.6
[M+NH4]+ 563.26758 225.3
[M+K]+ 584.19692 222.2
[M+H-H2O]+ 528.23102 213.5
[M+HCOO]- 590.23196 234.1
[M+CH3COO]- 604.24761 252.3
[M+Na-2H]- 566.20843 221.9
[M]+ 545.23321 221.7
[M]- 545.23431 221.7
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.