CID 480378

(3r,3as,6ar or 3s,3ar,6as)-hexahydrofuro [2,3-b] furan-3-yl n-((1s,2r)-1-benzyl-3-[5-(dimethylamino)-2,2-dimethylpentyl][(4-methoxyphenyl) sulfonyl] amino-2-hydroxyproopyl) carbamate

Structural Information

Molecular Formula
C33H49N3O8S
SMILES
CC(C)(CCCN(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=C(C=C4)OC
InChI
InChI=1S/C33H49N3O8S/c1-33(2,17-9-18-35(3)4)23-36(45(39,40)26-14-12-25(41-5)13-15-26)21-29(37)28(20-24-10-7-6-8-11-24)34-32(38)44-30-22-43-31-27(30)16-19-42-31/h6-8,10-15,27-31,37H,9,16-23H2,1-5H3,(H,34,38)/t27-,28-,29+,30-,31+/m0/s1
InChIKey
HHJRYJRUMRHSIM-XVEIJSAGSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[5-(dimethylamino)-2,2-dimethylpentyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

647.32404 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.33132 252.8
[M+Na]+ 670.31326 247.8
[M-H]- 646.31676 263.0
[M+NH4]+ 665.35786 254.0
[M+K]+ 686.28720 251.6
[M+H-H2O]+ 630.32130 246.1
[M+HCOO]- 692.32224 261.0
[M+CH3COO]- 706.33789 274.2
[M+Na-2H]- 668.29871 251.1
[M]+ 647.32349 261.1
[M]- 647.32459 261.1
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.