CID 480719

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

Structural Information

Molecular Formula
C34H45N3O11S
SMILES
CC(C)(CCOC(=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/C34H45N3O11S/c1-34(2,13-15-44-32(39)35-23-8-9-23)20-37(49(41,42)24-10-11-28-29(17-24)47-21-46-28)18-27(38)26(16-22-6-4-3-5-7-22)36-33(40)48-30-19-45-31-25(30)12-14-43-31/h3-7,10-11,17,23,25-27,30-31,38H,8-9,12-16,18-21H2,1-2H3,(H,35,39)(H,36,40)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
MBZIHNKDRWIORL-JIPUOCAHSA-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-[4-(cyclopropylcarbamoyloxy)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

703.27747 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.28475 250.1
[M+Na]+ 726.26669 255.4
[M-H]- 702.27019 253.8
[M+NH4]+ 721.31129 254.5
[M+K]+ 742.24063 261.6
[M+H-H2O]+ 686.27473 236.6
[M+HCOO]- 748.27567 255.7
[M+CH3COO]- 762.29132 276.8
[M+Na-2H]- 724.25214 267.9
[M]+ 703.27692 273.8
[M]- 703.27802 273.8
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.