CID 480749

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

Structural Information

Molecular Formula
C35H49N3O12S
SMILES
CC(C)(CCCCOC(=O)N(C)OC)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/C35H49N3O12S/c1-35(2,15-8-9-16-46-34(41)37(3)44-4)22-38(51(42,43)25-12-13-29-30(19-25)49-23-48-29)20-28(39)27(18-24-10-6-5-7-11-24)36-33(40)50-31-21-47-32-26(31)14-17-45-32/h5-7,10-13,19,26-28,31-32,39H,8-9,14-18,20-23H2,1-4H3,(H,36,40)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
ZIRRORDBKQESRQ-OLNQLETPSA-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-methoxy-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

735.3037 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.31098 267.1
[M+Na]+ 758.29292 269.5
[M-H]- 734.29642 271.3
[M+NH4]+ 753.33752 271.0
[M+K]+ 774.26686 276.2
[M+H-H2O]+ 718.30096 255.8
[M+HCOO]- 780.30190 271.8
[M+CH3COO]- 794.31755 286.2
[M+Na-2H]- 756.27837 284.5
[M]+ 735.30315 293.1
[M]- 735.30425 293.1
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.