CID 5481940

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

Structural Information

Molecular Formula
C35H50N4O9S2
SMILES
CC(C)NC(=S)NCCCC(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/c1-23(2)37-33(49)36-15-8-14-35(3,4)21-39(50(42,43)25-11-12-29-30(18-25)47-22-46-29)19-28(40)27(17-24-9-6-5-7-10-24)38-34(41)48-31-20-45-32-26(31)13-16-44-32/h5-7,9-12,18,23,26-28,31-32,40H,8,13-17,19-22H2,1-4H3,(H,38,41)(H2,36,37,49)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
YDNPBCZVBVMNTG-OLNQLETPSA-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-[2,2-dimethyl-5-(propan-2-ylcarbamothioylamino)pentyl]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

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.30922 270.5
[M+Na]+ 757.29116 275.3
[M-H]- 733.29466 275.1
[M+NH4]+ 752.33576 275.8
[M+K]+ 773.26510 282.5
[M+H-H2O]+ 717.29920 260.0
[M+HCOO]- 779.30014 276.3
[M+CH3COO]- 793.31579 285.6
[M+Na-2H]- 755.27661 290.4
[M]+ 734.30139 304.7
[M]- 734.30249 304.7
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

No patent data available for this compound.