CID 480738

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-((1s,2r)-3-{[6-(n-aminocarbamoyloxy)-2,2-dimethylhexyl](2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl)amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C33H46N4O11S
SMILES
CC(C)(CCCCOC(=O)NN)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/C33H46N4O11S/c1-33(2,13-6-7-14-44-32(40)36-34)20-37(49(41,42)23-10-11-27-28(17-23)47-21-46-27)18-26(38)25(16-22-8-4-3-5-9-22)35-31(39)48-29-19-45-30-24(29)12-15-43-30/h3-5,8-11,17,24-26,29-30,38H,6-7,12-16,18-21,34H2,1-2H3,(H,35,39)(H,36,40)/t24-,25-,26+,29-,30+/m0/s1
InChIKey
XYJYIAQMUSWWNP-UGSBDYSCSA-N
Compound name
[6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-5,5-dimethylhexyl] N-aminocarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.2884 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.29568 266.8
[M+Na]+ 729.27762 269.1
[M-H]- 705.28112 269.6
[M+NH4]+ 724.32222 270.6
[M+K]+ 745.25156 278.7
[M+H-H2O]+ 689.28566 255.4
[M+HCOO]- 751.28660 271.2
[M+CH3COO]- 765.30225 281.6
[M+Na-2H]- 727.26307 284.9
[M]+ 706.28785 292.6
[M]- 706.28895 292.6
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.