CID 480401

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

Structural Information

Molecular Formula
C32H45N3O9S
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=C4OCCO5
InChI
InChI=1S/C32H45N3O9S/c1-32(2,13-7-14-33)21-35(45(38,39)28-11-6-10-26-29(28)41-17-16-40-26)19-25(36)24(18-22-8-4-3-5-9-22)34-31(37)44-27-20-43-30-23(27)12-15-42-30/h3-6,8-11,23-25,27,30,36H,7,12-21,33H2,1-2H3,(H,34,37)/t23-,24-,25+,27-,30+/m0/s1
InChIKey
XNGYAPIWKCKPJL-YKXZHFFPSA-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)-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

647.28766 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.29494 243.4
[M+Na]+ 670.27688 238.4
[M-H]- 646.28038 253.3
[M+NH4]+ 665.32148 241.9
[M+K]+ 686.25082 243.6
[M+H-H2O]+ 630.28492 238.8
[M+HCOO]- 692.28586 246.5
[M+CH3COO]- 706.30151 271.1
[M+Na-2H]- 668.26233 244.7
[M]+ 647.28711 248.1
[M]- 647.28821 248.1
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.