CID 481356

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

Structural Information

Molecular Formula
C26H32F2N2O6S
SMILES
CC(C)CN(CC(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)(F)F)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C26H32F2N2O6S/c1-19(2)16-30(37(33,34)22-11-7-4-8-12-22)18-26(27,28)24(31)23(15-20-9-5-3-6-10-20)29-25(32)36-21-13-14-35-17-21/h3-12,19,21,23H,13-18H2,1-2H3,(H,29,32)/t21-,23-/m0/s1
InChIKey
DPWSKTDLXMFRAK-GMAHTHKFSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S)-5-[benzenesulfonyl(2-methylpropyl)amino]-4,4-difluoro-3-oxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.1949 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.20218 224.5
[M+Na]+ 561.18412 223.1
[M-H]- 537.18762 231.3
[M+NH4]+ 556.22872 228.8
[M+K]+ 577.15806 222.8
[M+H-H2O]+ 521.19216 214.1
[M+HCOO]- 583.19310 233.6
[M+CH3COO]- 597.20875 248.3
[M+Na-2H]- 559.16957 222.4
[M]+ 538.19435 225.9
[M]- 538.19545 225.9
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.