CID 481248

[(3s)-tetrahydrofuran-3-yl] n-[(1r)-4-[(4-aminophenyl)sulfonyl-benzyl-amino]-1-benzyl-3,3-difluoro-2-oxo-butyl]carbamate

Structural Information

Molecular Formula
C29H31F2N3O6S
SMILES
C1COC[C@H]1OC(=O)N[C@H](CC2=CC=CC=C2)C(=O)C(CN(CC3=CC=CC=C3)S(=O)(=O)C4=CC=C(C=C4)N)(F)F
InChI
InChI=1S/C29H31F2N3O6S/c30-29(31,20-34(18-22-9-5-2-6-10-22)41(37,38)25-13-11-23(32)12-14-25)27(35)26(17-21-7-3-1-4-8-21)33-28(36)40-24-15-16-39-19-24/h1-14,24,26H,15-20,32H2,(H,33,36)/t24-,26+/m0/s1
InChIKey
RDRJPEJLSZUGOJ-AZGAKELHSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2R)-5-[(4-aminophenyl)sulfonyl-benzylamino]-4,4-difluoro-3-oxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

587.1902 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.19748 232.6
[M+Na]+ 610.17942 231.2
[M-H]- 586.18292 241.9
[M+NH4]+ 605.22402 233.9
[M+K]+ 626.15336 229.8
[M+H-H2O]+ 570.18746 221.0
[M+HCOO]- 632.18840 243.3
[M+CH3COO]- 646.20405 258.4
[M+Na-2H]- 608.16487 232.2
[M]+ 587.18965 231.8
[M]- 587.19075 231.8
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.