CID 5481943

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

Structural Information

Molecular Formula
C34H48N4O9S2
SMILES
CC(C)(CCCCNC(=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/C34H48N4O9S2/c1-34(2,14-7-8-15-36-32(48)35-3)21-38(49(41,42)24-11-12-28-29(18-24)46-22-45-28)19-27(39)26(17-23-9-5-4-6-10-23)37-33(40)47-30-20-44-31-25(30)13-16-43-31/h4-6,9-12,18,25-27,30-31,39H,7-8,13-17,19-22H2,1-3H3,(H,37,40)(H2,35,36,48)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
RSYXTQDSNKOJNO-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-6-(methylcarbamothioylamino)hexyl]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

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.29353 269.3
[M+Na]+ 743.27547 274.2
[M-H]- 719.27897 273.1
[M+NH4]+ 738.32007 274.3
[M+K]+ 759.24941 281.8
[M+H-H2O]+ 703.28351 259.0
[M+HCOO]- 765.28445 274.9
[M+CH3COO]- 779.30010 282.2
[M+Na-2H]- 741.26092 288.1
[M]+ 720.28570 301.2
[M]- 720.28680 301.2
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.