CID 481353

1,3-dioxan-5-yl n-[(1s)-4-(benzenesulfonamido)-1-benzyl-3,3-difluoro-2-oxo-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C29H30F2N2O7S
SMILES
C1C(COCO1)OC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)C(C(CC3=CC=CC=C3)NS(=O)(=O)C4=CC=CC=C4)(F)F
InChI
InChI=1S/C29H30F2N2O7S/c30-29(31,26(17-22-12-6-2-7-13-22)33-41(36,37)24-14-8-3-9-15-24)27(34)25(16-21-10-4-1-5-11-21)32-28(35)40-23-18-38-20-39-19-23/h1-15,23,25-26,33H,16-20H2,(H,32,35)/t25-,26?/m0/s1
InChIKey
ZCYRZYKSLHPRAA-PMCHYTPCSA-N
Compound name
1,3-dioxan-5-yl N-[(2S)-5-(benzenesulfonamido)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.1742 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.18148 230.6
[M+Na]+ 611.16342 228.0
[M-H]- 587.16692 238.5
[M+NH4]+ 606.20802 228.0
[M+K]+ 627.13736 227.6
[M+H-H2O]+ 571.17146 217.8
[M+HCOO]- 633.17240 236.7
[M+CH3COO]- 647.18805 253.9
[M+Na-2H]- 609.14887 232.7
[M]+ 588.17365 228.5
[M]- 588.17475 228.5
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.