CID 480509

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

Structural Information

Molecular Formula
C35H47N3O10S
SMILES
CC(C)(CCNC(=O)C1CCC1)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/C35H47N3O10S/c1-35(2,14-15-36-32(40)24-9-6-10-24)21-38(49(42,43)25-11-12-29-30(18-25)47-22-46-29)19-28(39)27(17-23-7-4-3-5-8-23)37-34(41)48-31-20-45-33-26(31)13-16-44-33/h3-5,7-8,11-12,18,24,26-28,31,33,39H,6,9-10,13-17,19-22H2,1-2H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,33+/m0/s1
InChIKey
FVRLPEGSKLPCKD-BORWLFOTSA-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-(cyclobutanecarbonylamino)-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

701.2982 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.30548 245.9
[M+Na]+ 724.28742 274.7
[M-H]- 700.29092 274.9
[M+NH4]+ 719.33202 275.5
[M+K]+ 740.26136 246.2
[M+H-H2O]+ 684.29546 237.2
[M+HCOO]- 746.29640 276.2
[M+CH3COO]- 760.31205 279.0
[M+Na-2H]- 722.27287 287.3
[M]+ 701.29765 295.6
[M]- 701.29875 295.6
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.