CID 481247

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

Structural Information

Molecular Formula
C30H32F2N2O8S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)C(C(=O)[C@@H](CC3=CC=CC=C3)NC(=O)OC4COCOC4)(F)F
InChI
InChI=1S/C30H32F2N2O8S/c1-39-23-12-14-25(15-13-23)43(37,38)34-27(17-22-10-6-3-7-11-22)30(31,32)28(35)26(16-21-8-4-2-5-9-21)33-29(36)42-24-18-40-20-41-19-24/h2-15,24,26-27,34H,16-20H2,1H3,(H,33,36)/t26-,27?/m1/s1
InChIKey
HBKVTPOIGWKJKF-AVJYQCBHSA-N
Compound name
1,3-dioxan-5-yl N-[(2R)-4,4-difluoro-5-[(4-methoxyphenyl)sulfonylamino]-3-oxo-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.18475 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.19203 237.6
[M+Na]+ 641.17397 234.8
[M-H]- 617.17747 245.6
[M+NH4]+ 636.21857 233.8
[M+K]+ 657.14791 235.4
[M+H-H2O]+ 601.18201 224.6
[M+HCOO]- 663.18295 243.4
[M+CH3COO]- 677.19860 260.2
[M+Na-2H]- 639.15942 239.2
[M]+ 618.18420 237.6
[M]- 618.18530 237.6
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.