CID 5481933

((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-4-{[(methylamino)thioxomethyl]amino}butyl)amino]-2-hydroxy-1-benzylpropyl} carboxamide

Structural Information

Molecular Formula
C32H44N4O9S2
SMILES
CC(C)(CCNC(=S)NC)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/C32H44N4O9S2/c1-32(2,12-13-34-30(46)33-3)19-36(47(39,40)22-9-10-26-27(16-22)44-20-43-26)17-25(37)24(15-21-7-5-4-6-8-21)35-31(38)45-28-18-42-29-23(28)11-14-41-29/h4-10,16,23-25,28-29,37H,11-15,17-20H2,1-3H3,(H,35,38)(H2,33,34,46)/t23-,24-,25+,28-,29+/m0/s1
InChIKey
FHVJHSJCUZZSQY-KTJDEMTHSA-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-4-(methylcarbamothioylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.25494 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.26222 264.0
[M+Na]+ 715.24416 268.8
[M-H]- 691.24766 267.7
[M+NH4]+ 710.28876 269.0
[M+K]+ 731.21810 276.8
[M+H-H2O]+ 675.25220 253.8
[M+HCOO]- 737.25314 269.7
[M+CH3COO]- 751.26879 277.1
[M+Na-2H]- 713.22961 282.6
[M]+ 692.25439 295.7
[M]- 692.25549 295.7
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.