CID 480407

(3r,3as,6ar)-hexahydrofuro [2,3-b] furan-3-yl n-(1s,2r)-1-benzyl-3-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl) (5-[(dimethylamino) carbonyl] amino-2,2-dimethylpentyl)amino]-2-hydroxypropyl carbamate

Structural Information

Molecular Formula
C35H50N4O10S
SMILES
CC(C)(CCCNC(=O)N(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=CC=CC5=C4OCCO5
InChI
InChI=1S/C35H50N4O10S/c1-35(2,15-9-16-36-33(41)38(3)4)23-39(50(43,44)30-13-8-12-28-31(30)46-19-18-45-28)21-27(40)26(20-24-10-6-5-7-11-24)37-34(42)49-29-22-48-32-25(29)14-17-47-32/h5-8,10-13,25-27,29,32,40H,9,14-23H2,1-4H3,(H,36,41)(H,37,42)/t25-,26-,27+,29-,32+/m0/s1
InChIKey
WJZCIWTTWMPSRO-OZARJBQJSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl-[5-(dimethylcarbamoylamino)-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

718.32477 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.33205 271.8
[M+Na]+ 741.31399 273.8
[M-H]- 717.31749 274.4
[M+NH4]+ 736.35859 275.4
[M+K]+ 757.28793 278.4
[M+H-H2O]+ 701.32203 259.9
[M+HCOO]- 763.32297 276.1
[M+CH3COO]- 777.33862 288.7
[M+Na-2H]- 739.29944 294.5
[M]+ 718.32422 301.4
[M]- 718.32532 301.4
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.