CID 481251

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

Structural Information

Molecular Formula
C29H36F2N2O7S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)CC(C(=O)[C@@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CCOC4)(F)F
InChI
InChI=1S/C29H36F2N2O7S/c1-38-23-11-13-25(14-12-23)41(36,37)33(18-22-9-5-6-10-22)20-29(30,31)27(34)26(17-21-7-3-2-4-8-21)32-28(35)40-24-15-16-39-19-24/h2-4,7-8,11-14,22,24,26H,5-6,9-10,15-20H2,1H3,(H,32,35)/t24-,26+/m0/s1
InChIKey
GTHBNRHOIZMNPR-AZGAKELHSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2R)-5-[cyclopentylmethyl-(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

594.2211 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.22838 235.2
[M+Na]+ 617.21032 232.4
[M-H]- 593.21382 244.9
[M+NH4]+ 612.25492 238.7
[M+K]+ 633.18426 232.8
[M+H-H2O]+ 577.21836 225.9
[M+HCOO]- 639.21930 243.9
[M+CH3COO]- 653.23495 256.1
[M+Na-2H]- 615.19577 231.4
[M]+ 594.22055 235.9
[M]- 594.22165 235.9
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.