CID 480722

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

Structural Information

Molecular Formula
C31H42N4O11S
SMILES
CC(C)(CCOC(=O)NN)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/C31H42N4O11S/c1-31(2,11-13-42-30(38)34-32)18-35(47(39,40)21-8-9-25-26(15-21)45-19-44-25)16-24(36)23(14-20-6-4-3-5-7-20)33-29(37)46-27-17-43-28-22(27)10-12-41-28/h3-9,15,22-24,27-28,36H,10-14,16-19,32H2,1-2H3,(H,33,37)(H,34,38)/t22-,23-,24+,27-,28+/m0/s1
InChIKey
BQDGTAXOQTVFIO-JOQJHHFZSA-N
Compound name
[4-[[(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]-3,3-dimethylbutyl] N-aminocarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.2571 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.26438 261.4
[M+Na]+ 701.24632 263.6
[M-H]- 677.24982 264.1
[M+NH4]+ 696.29092 265.1
[M+K]+ 717.22026 273.4
[M+H-H2O]+ 661.25436 250.1
[M+HCOO]- 723.25530 265.9
[M+CH3COO]- 737.27095 276.5
[M+Na-2H]- 699.23177 279.3
[M]+ 678.25655 287.1
[M]- 678.25765 287.1
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.