CID 5481935

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

Structural Information

Molecular Formula
C34H48N4O9S2
SMILES
CC(C)NC(=S)NCCC(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/C34H48N4O9S2/c1-22(2)36-32(48)35-14-13-34(3,4)20-38(49(41,42)24-10-11-28-29(17-24)46-21-45-28)18-27(39)26(16-23-8-6-5-7-9-23)37-33(40)47-30-19-44-31-25(30)12-15-43-31/h5-11,17,22,25-27,30-31,39H,12-16,18-21H2,1-4H3,(H,37,40)(H2,35,36,48)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
GMACVSXNMXXSBJ-JIPUOCAHSA-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-(propan-2-ylcarbamothioylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.28625 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.29353 267.8
[M+Na]+ 743.27547 272.6
[M-H]- 719.27897 272.4
[M+NH4]+ 738.32007 273.1
[M+K]+ 759.24941 280.0
[M+H-H2O]+ 703.28351 257.4
[M+HCOO]- 765.28445 273.7
[M+CH3COO]- 779.30010 283.1
[M+Na-2H]- 741.26092 287.7
[M]+ 720.28570 302.0
[M]- 720.28680 302.0
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.