CID 480310

(3s,3ar,6as)-hexahydrofuro [2,3-b] furan-3-yl n-(1s,2r)-3-[(3-aminophenyl)sulfonyl](4-cyano-2,2-dimethylbutyl)-amino-1-benzyl-2-hydroxypropyl) carbamate

Structural Information

Molecular Formula
C30H40N4O7S
SMILES
CC(C)(CCC#N)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@@H]2CO[C@H]3[C@@H]2CCO3)O)S(=O)(=O)C4=CC=CC(=C4)N
InChI
InChI=1S/C30H40N4O7S/c1-30(2,13-7-14-31)20-34(42(37,38)23-11-6-10-22(32)17-23)18-26(35)25(16-21-8-4-3-5-9-21)33-29(36)41-27-19-40-28-24(27)12-15-39-28/h3-6,8-11,17,24-28,35H,7,12-13,15-16,18-20,32H2,1-2H3,(H,33,36)/t24-,25+,26-,27-,28+/m1/s1
InChIKey
NIIGYBBWFBTROU-QLHPUIKHSA-N
Compound name
[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(3-aminophenyl)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

5
Patents

600.2618 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.26908 251.4
[M+Na]+ 623.25102 251.7
[M-H]- 599.25452 257.9
[M+NH4]+ 618.29562 253.1
[M+K]+ 639.22496 250.5
[M+H-H2O]+ 583.25906 237.9
[M+HCOO]- 645.26000 256.3
[M+CH3COO]- 659.27565 265.5
[M+Na-2H]- 621.23647 248.4
[M]+ 600.26125 249.0
[M]- 600.26235 249.0
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.