CID 481246

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

Structural Information

Molecular Formula
C29H31F2N3O6S
SMILES
C1COC[C@H]1OC(=O)N[C@H](CC2=CC=CC=C2)C(=O)C(C(CC3=CC=CC=C3)NS(=O)(=O)C4=CC=C(C=C4)N)(F)F
InChI
InChI=1S/C29H31F2N3O6S/c30-29(31,26(18-21-9-5-2-6-10-21)34-41(37,38)24-13-11-22(32)12-14-24)27(35)25(17-20-7-3-1-4-8-20)33-28(36)40-23-15-16-39-19-23/h1-14,23,25-26,34H,15-19,32H2,(H,33,36)/t23-,25+,26?/m0/s1
InChIKey
GZRHYTZODLZKCW-DFYOXDBWSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2R)-5-[(4-aminophenyl)sulfonylamino]-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

587.1902 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.19748 231.0
[M+Na]+ 610.17942 229.1
[M-H]- 586.18292 239.0
[M+NH4]+ 605.22402 231.6
[M+K]+ 626.15336 227.1
[M+H-H2O]+ 570.18746 219.8
[M+HCOO]- 632.18840 240.2
[M+CH3COO]- 646.20405 256.5
[M+Na-2H]- 608.16487 230.5
[M]+ 587.18965 228.5
[M]- 587.19075 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.