CID 481355

1,3-dioxan-5-yl n-[(1s)-4-[benzenesulfonyl(benzyl)amino]-1-benzyl-3,3-difluoro-2-oxo-butyl]carbamate

Structural Information

Molecular Formula
C29H30F2N2O7S
SMILES
C1C(COCO1)OC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)C(CN(CC3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4)(F)F
InChI
InChI=1S/C29H30F2N2O7S/c30-29(31,20-33(17-23-12-6-2-7-13-23)41(36,37)25-14-8-3-9-15-25)27(34)26(16-22-10-4-1-5-11-22)32-28(35)40-24-18-38-21-39-19-24/h1-15,24,26H,16-21H2,(H,32,35)/t26-/m0/s1
InChIKey
UDWSUBBNQPZYFD-SANMLTNESA-N
Compound name
1,3-dioxan-5-yl N-[(2S)-5-[benzenesulfonyl(benzyl)amino]-4,4-difluoro-3-oxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.1742 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.18148 232.0
[M+Na]+ 611.16342 229.9
[M-H]- 587.16692 241.2
[M+NH4]+ 606.20802 230.0
[M+K]+ 627.13736 230.2
[M+H-H2O]+ 571.17146 218.9
[M+HCOO]- 633.17240 239.5
[M+CH3COO]- 647.18805 255.8
[M+Na-2H]- 609.14887 234.3
[M]+ 588.17365 231.6
[M]- 588.17475 231.6
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.