CID 5481944

((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-6-{[(propylamino)thioxomethyl]amino}hexyl)amino]-2-hydroxy-1-benzylpropyl} carboxamide

Structural Information

Molecular Formula
C36H52N4O9S2
SMILES
CCCNC(=S)NCCCCC(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/C36H52N4O9S2/c1-4-16-37-34(50)38-17-9-8-15-36(2,3)23-40(51(43,44)26-12-13-30-31(20-26)48-24-47-30)21-29(41)28(19-25-10-6-5-7-11-25)39-35(42)49-32-22-46-33-27(32)14-18-45-33/h5-7,10-13,20,27-29,32-33,41H,4,8-9,14-19,21-24H2,1-3H3,(H,39,42)(H2,37,38,50)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
PGKQELXKOQCHMR-MSUBEGKCSA-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-6-(propylcarbamothioylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.31757 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.32485 274.6
[M+Na]+ 771.30679 279.5
[M-H]- 747.31029 278.4
[M+NH4]+ 766.35139 279.6
[M+K]+ 787.28073 286.9
[M+H-H2O]+ 731.31483 264.2
[M+HCOO]- 793.31577 280.1
[M+CH3COO]- 807.33142 287.2
[M+Na-2H]- 769.29224 293.6
[M]+ 748.31702 306.6
[M]- 748.31812 306.6
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.