CID 5481939

((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-{[(propylamino)thioxomethyl]amino}pentyl)amino]-2-hydroxy-1-benzylpropyl} carboxamide

Structural Information

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

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.30922 272.0
[M+Na]+ 757.29116 276.8
[M-H]- 733.29466 275.8
[M+NH4]+ 752.33576 277.0
[M+K]+ 773.26510 284.4
[M+H-H2O]+ 717.29920 261.6
[M+HCOO]- 779.30014 277.5
[M+CH3COO]- 793.31579 284.7
[M+Na-2H]- 755.27661 290.8
[M]+ 734.30139 303.9
[M]- 734.30249 303.9
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.