CID 480561

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

Structural Information

Molecular Formula
C36H49N3O11S
SMILES
CC(C)(CCCNC(=O)OCCC=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=CC5=C(C=C4)OCO5
InChI
InChI=1S/C36H49N3O11S/c1-4-5-17-46-34(41)37-16-9-15-36(2,3)23-39(51(43,44)26-12-13-30-31(20-26)49-24-48-30)21-29(40)28(19-25-10-7-6-8-11-25)38-35(42)50-32-22-47-33-27(32)14-18-45-33/h4,6-8,10-13,20,27-29,32-33,40H,1,5,9,14-19,21-24H2,2-3H3,(H,37,41)(H,38,42)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
VGCMZPJJAXTBIJ-MSUBEGKCSA-N
Compound name
but-3-enyl N-[5-[[(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]-4,4-dimethylpentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.3088 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.31608 267.9
[M+Na]+ 754.29802 270.5
[M-H]- 730.30152 271.2
[M+NH4]+ 749.34262 271.6
[M+K]+ 770.27196 277.9
[M+H-H2O]+ 714.30606 256.4
[M+HCOO]- 776.30700 272.4
[M+CH3COO]- 790.32265 283.8
[M+Na-2H]- 752.28347 284.5
[M]+ 731.30825 292.3
[M]- 731.30935 292.3
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.