CID 480725

((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-(n-cyclopropylcarbamoyloxy)-2,2-dimethylpentyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C35H47N3O11S
SMILES
CC(C)(CCCOC(=O)NC1CC1)CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C35H47N3O11S/c1-35(2,14-6-15-45-33(40)36-24-9-10-24)21-38(50(42,43)25-11-12-29-30(18-25)48-22-47-29)19-28(39)27(17-23-7-4-3-5-8-23)37-34(41)49-31-20-46-32-26(31)13-16-44-32/h3-5,7-8,11-12,18,24,26-28,31-32,39H,6,9-10,13-17,19-22H2,1-2H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
MMYNPKAIQWUBQN-OLNQLETPSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[5-(cyclopropylcarbamoyloxy)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.29315 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.30043 252.7
[M+Na]+ 740.28237 258.0
[M-H]- 716.28587 256.4
[M+NH4]+ 735.32697 257.1
[M+K]+ 756.25631 264.1
[M+H-H2O]+ 700.29041 239.1
[M+HCOO]- 762.29135 258.2
[M+CH3COO]- 776.30700 279.2
[M+Na-2H]- 738.26782 270.6
[M]+ 717.29260 276.4
[M]- 717.29370 276.4
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.