CID 480384

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

Structural Information

Molecular Formula
C33H47N3O9S
SMILES
CC(C)(CCCCN)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/C33H47N3O9S/c1-33(2,14-6-7-15-34)22-36(46(39,40)29-12-8-11-27-30(29)42-18-17-41-27)20-26(37)25(19-23-9-4-3-5-10-23)35-32(38)45-28-21-44-31-24(28)13-16-43-31/h3-5,8-12,24-26,28,31,37H,6-7,13-22,34H2,1-2H3,(H,35,38)/t24-,25-,26+,28-,31+/m0/s1
InChIKey
ZQNFISZPMFDAKD-QBZVEMMWSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(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

661.3033 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.31058 247.4
[M+Na]+ 684.29252 241.9
[M-H]- 660.29602 257.0
[M+NH4]+ 679.33712 245.3
[M+K]+ 700.26646 247.0
[M+H-H2O]+ 644.30056 242.6
[M+HCOO]- 706.30150 250.1
[M+CH3COO]- 720.31715 273.7
[M+Na-2H]- 682.27797 248.2
[M]+ 661.30275 252.3
[M]- 661.30385 252.3
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.