CID 480602

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

Structural Information

Molecular Formula
C36H47N3O11S
SMILES
CC(C)(CCCCNC(=O)OCC#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/C36H47N3O11S/c1-4-17-46-34(41)37-16-9-8-15-36(2,3)23-39(51(43,44)26-12-13-30-31(20-26)49-24-48-30)21-29(40)28(19-25-10-6-5-7-11-25)38-35(42)50-32-22-47-33-27(32)14-18-45-33/h1,5-7,10-13,20,27-29,32-33,40H,8-9,14-19,21-24H2,2-3H3,(H,37,41)(H,38,42)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
ZKFHQMVHCLBEST-MSUBEGKCSA-N
Compound name
prop-2-ynyl N-[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]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

729.29315 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.30043 281.6
[M+Na]+ 752.28237 283.0
[M-H]- 728.28587 278.9
[M+NH4]+ 747.32697 283.1
[M+K]+ 768.25631 288.8
[M+H-H2O]+ 712.29041 269.4
[M+HCOO]- 774.29135 283.6
[M+CH3COO]- 788.30700 280.0
[M+Na-2H]- 750.26782 294.1
[M]+ 729.29260 301.4
[M]- 729.29370 301.4
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.