CID 5481942

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

Structural Information

Molecular Formula
C37H48N4O10S2
SMILES
CC(C)(CCCNC(=S)NCC1=CC=CO1)CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C37H48N4O10S2/c1-37(2,14-7-15-38-35(52)39-20-26-10-6-16-46-26)23-41(53(44,45)27-11-12-31-32(19-27)50-24-49-31)21-30(42)29(18-25-8-4-3-5-9-25)40-36(43)51-33-22-48-34-28(33)13-17-47-34/h3-6,8-12,16,19,28-30,33-34,42H,7,13-15,17-18,20-24H2,1-2H3,(H,40,43)(H2,38,39,52)/t28-,29-,30+,33-,34+/m0/s1
InChIKey
HYMOKGAWAPKTNM-VTHVVLAZSA-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-[5-(furan-2-ylmethylcarbamothioylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.2812 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.28848 279.0
[M+Na]+ 795.27042 284.0
[M-H]- 771.27392 284.6
[M+NH4]+ 790.31502 284.7
[M+K]+ 811.24436 295.8
[M+H-H2O]+ 755.27846 269.8
[M+HCOO]- 817.27940 284.9
[M+CH3COO]- 831.29505 287.4
[M+Na-2H]- 793.25587 295.1
[M]+ 772.28065 312.0
[M]- 772.28175 312.0
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.