CID 481249

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

Structural Information

Molecular Formula
C30H32F2N2O8S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=CC=C2)CC(C(=O)[C@@H](CC3=CC=CC=C3)NC(=O)OC4COCOC4)(F)F
InChI
InChI=1S/C30H32F2N2O8S/c1-39-24-12-14-26(15-13-24)43(37,38)34(17-23-10-6-3-7-11-23)20-30(31,32)28(35)27(16-22-8-4-2-5-9-22)33-29(36)42-25-18-40-21-41-19-25/h2-15,25,27H,16-21H2,1H3,(H,33,36)/t27-/m1/s1
InChIKey
XABHNMRFFINGIQ-HHHXNRCGSA-N
Compound name
1,3-dioxan-5-yl N-[(2R)-5-[benzyl-(4-methoxyphenyl)sulfonylamino]-4,4-difluoro-3-oxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.18475 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.19203 238.9
[M+Na]+ 641.17397 236.7
[M-H]- 617.17747 248.3
[M+NH4]+ 636.21857 235.8
[M+K]+ 657.14791 237.9
[M+H-H2O]+ 601.18201 225.6
[M+HCOO]- 663.18295 246.2
[M+CH3COO]- 677.19860 262.1
[M+Na-2H]- 639.15942 240.7
[M]+ 618.18420 240.6
[M]- 618.18530 240.6
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.