CID 5481936

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-((1s,2r)-3-{(2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl) [4-({[(tert-butyl)amino]thioxomethyl}amino)-2,2-dimethylbutyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C35H50N4O9S2
SMILES
CC(C)(C)NC(=S)NCCC(C)(C)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=CC5=C(C=C4)OCO5
InChI
InChI=1S/C35H50N4O9S2/c1-34(2,3)38-32(49)36-15-14-35(4,5)21-39(50(42,43)24-11-12-28-29(18-24)47-22-46-28)19-27(40)26(17-23-9-7-6-8-10-23)37-33(41)48-30-20-45-31-25(30)13-16-44-31/h6-12,18,25-27,30-31,40H,13-17,19-22H2,1-5H3,(H,37,41)(H2,36,38,49)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
KNQGELBAPOJQTC-JIPUOCAHSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(tert-butylcarbamothioylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.30194 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.30922 269.2
[M+Na]+ 757.29116 274.7
[M-H]- 733.29466 273.6
[M+NH4]+ 752.33576 274.5
[M+K]+ 773.26510 281.2
[M+H-H2O]+ 717.29920 258.6
[M+HCOO]- 779.30014 275.1
[M+CH3COO]- 793.31579 284.6
[M+Na-2H]- 755.27661 288.1
[M]+ 734.30139 301.5
[M]- 734.30249 301.5
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.