CID 481351

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

Structural Information

Molecular Formula
C28H28F2N2O7S
SMILES
C1C(COCO1)OC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)C(N(CC3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4)(F)F
InChI
InChI=1S/C28H28F2N2O7S/c29-28(30,32(17-22-12-6-2-7-13-22)40(35,36)24-14-8-3-9-15-24)26(33)25(16-21-10-4-1-5-11-21)31-27(34)39-23-18-37-20-38-19-23/h1-15,23,25H,16-20H2,(H,31,34)/t25-/m0/s1
InChIKey
DQJVWPLIYFSHBT-VWLOTQADSA-N
Compound name
1,3-dioxan-5-yl N-[(2S)-4-[benzenesulfonyl(benzyl)amino]-4,4-difluoro-3-oxo-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.1585 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.16578 227.9
[M+Na]+ 597.14772 226.2
[M-H]- 573.15122 237.4
[M+NH4]+ 592.19232 226.5
[M+K]+ 613.12166 226.7
[M+H-H2O]+ 557.15576 215.0
[M+HCOO]- 619.15670 235.7
[M+CH3COO]- 633.17235 253.0
[M+Na-2H]- 595.13317 230.6
[M]+ 574.15795 227.2
[M]- 574.15905 227.2
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.