CID 480396

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

Structural Information

Molecular Formula
C31H43N3O9S
SMILES
CC(C)(CCCN)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/C31H43N3O9S/c1-31(2,13-7-14-32)19-34(44(37,38)27-11-6-10-25-28(27)42-20-41-25)17-24(35)23(16-21-8-4-3-5-9-21)33-30(36)43-26-18-40-29-22(26)12-15-39-29/h3-6,8-11,22-24,26,29,35H,7,12-20,32H2,1-2H3,(H,33,36)/t22-,23-,24+,26-,29+/m0/s1
InChIKey
BLBFSFUYUUQNKY-UDXSFCJLSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(5-amino-2,2-dimethylpentyl)-(1,3-benzodioxol-4-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.272 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.27928 241.2
[M+Na]+ 656.26122 237.4
[M-H]- 632.26472 252.4
[M+NH4]+ 651.30582 242.5
[M+K]+ 672.23516 243.0
[M+H-H2O]+ 616.26926 239.2
[M+HCOO]- 678.27020 247.0
[M+CH3COO]- 692.28585 267.2
[M+Na-2H]- 654.24667 241.5
[M]+ 633.27145 248.0
[M]- 633.27255 248.0
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.