CID 480327

{(1s,2r)-3-[(3-acetylamino-4-fluoro-benzenesulfonyl)-(4-cyano-2,2-dimethyl-butyl)-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid (3r,3as,6ar)hexahydro-furo[2,3-b]furan-3-yl ester

Structural Information

Molecular Formula
C32H41FN4O8S
SMILES
CC(=O)NC1=C(C=CC(=C1)S(=O)(=O)N(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)CC(C)(C)CCC#N)F
InChI
InChI=1S/C32H41FN4O8S/c1-21(38)35-26-17-23(10-11-25(26)33)46(41,42)37(20-32(2,3)13-7-14-34)18-28(39)27(16-22-8-5-4-6-9-22)36-31(40)45-29-19-44-30-24(29)12-15-43-30/h4-6,8-11,17,24,27-30,39H,7,12-13,15-16,18-20H2,1-3H3,(H,35,38)(H,36,40)/t24-,27-,28+,29-,30+/m0/s1
InChIKey
NTAZNSDJXHTKTN-PASGRGCRSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(3-acetamido-4-fluorophenyl)sulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

660.26294 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.27022 262.2
[M+Na]+ 683.25216 261.7
[M-H]- 659.25566 267.8
[M+NH4]+ 678.29676 261.8
[M+K]+ 699.22610 261.4
[M+H-H2O]+ 643.26020 248.2
[M+HCOO]- 705.26114 265.6
[M+CH3COO]- 719.27679 275.8
[M+Na-2H]- 681.23761 258.3
[M]+ 660.26239 260.7
[M]- 660.26349 260.7
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

patents stripe