CID 480639

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-((1s,2r)-3-{(2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl) [7-(cyclopropylcarbonylamino)-2,2-dimethylheptyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C37H51N3O10S
SMILES
CC(C)(CCCCCNC(=O)C1CC1)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/C37H51N3O10S/c1-37(2,16-7-4-8-17-38-34(42)26-11-12-26)23-40(51(44,45)27-13-14-31-32(20-27)49-24-48-31)21-30(41)29(19-25-9-5-3-6-10-25)39-36(43)50-33-22-47-35-28(33)15-18-46-35/h3,5-6,9-10,13-14,20,26,28-30,33,35,41H,4,7-8,11-12,15-19,21-24H2,1-2H3,(H,38,42)(H,39,43)/t28-,29-,30+,33-,35+/m0/s1
InChIKey
YOWXJMJODSCYJZ-DPTDKKPSSA-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-[7-(cyclopropanecarbonylamino)-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

729.3295 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.33678 256.3
[M+Na]+ 752.31872 262.0
[M-H]- 728.32222 260.2
[M+NH4]+ 747.36332 260.9
[M+K]+ 768.29266 267.8
[M+H-H2O]+ 712.32676 238.3
[M+HCOO]- 774.32770 261.9
[M+CH3COO]- 788.34335 282.6
[M+Na-2H]- 750.30417 274.7
[M]+ 729.32895 281.1
[M]- 729.33005 281.1
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.