CID 480379

(3r,3as,6ar)-hexahydrofuro [2,3-b] furan-3-yl n-((1s,2r)-1-benzyl-3-(2,2-dimethyl-5-oxohexyl)[(3,4-methylenedioxyphenyl) sulfonyl] amino-2-hydroxypropyl) carbamate

Structural Information

Molecular Formula
C32H42N2O10S
SMILES
CC(=O)CCC(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=C4OCO5
InChI
InChI=1S/C32H42N2O10S/c1-21(35)12-14-32(2,3)19-34(45(38,39)28-11-7-10-26-29(28)43-20-42-26)17-25(36)24(16-22-8-5-4-6-9-22)33-31(37)44-27-18-41-30-23(27)13-15-40-30/h4-11,23-25,27,30,36H,12-20H2,1-3H3,(H,33,37)/t23-,24-,25+,27-,30+/m0/s1
InChIKey
WLUMFCHXHQGVSS-YKXZHFFPSA-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-4-ylsulfonyl-(2,2-dimethyl-5-oxohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.25604 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.26332 245.3
[M+Na]+ 669.24526 241.5
[M-H]- 645.24876 257.0
[M+NH4]+ 664.28986 246.3
[M+K]+ 685.21920 248.0
[M+H-H2O]+ 629.25330 244.1
[M+HCOO]- 691.25424 249.7
[M+CH3COO]- 705.26989 267.4
[M+Na-2H]- 667.23071 244.5
[M]+ 646.25549 254.0
[M]- 646.25659 254.0
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.