CID 480714

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-3-[1,3-benzodioxol-5-ylsulfonyl-(4-carbamoyloxy-2,2-dimethyl-butyl)amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C31H41N3O11S
SMILES
CC(C)(CCOC(=O)N)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/C31H41N3O11S/c1-31(2,11-13-41-29(32)36)18-34(46(38,39)21-8-9-25-26(15-21)44-19-43-25)16-24(35)23(14-20-6-4-3-5-7-20)33-30(37)45-27-17-42-28-22(27)10-12-40-28/h3-9,15,22-24,27-28,35H,10-14,16-19H2,1-2H3,(H2,32,36)(H,33,37)/t22-,23-,24+,27-,28+/m0/s1
InChIKey
WKCUYEYHMZEIFW-JOQJHHFZSA-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-(4-carbamoyloxy-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.24615 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.25343 256.6
[M+Na]+ 686.23537 259.2
[M-H]- 662.23887 259.6
[M+NH4]+ 681.27997 260.4
[M+K]+ 702.20931 267.7
[M+H-H2O]+ 646.24341 245.5
[M+HCOO]- 708.24435 261.3
[M+CH3COO]- 722.26000 271.6
[M+Na-2H]- 684.22082 272.8
[M]+ 663.24560 280.9
[M]- 663.24670 280.9
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.