CID 480511

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

Structural Information

Molecular Formula
C37H45N3O10S
SMILES
CC(C)(CCNC(=O)C1=CC=CC=C1)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/C37H45N3O10S/c1-37(2,16-17-38-34(42)26-11-7-4-8-12-26)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/h3-14,20,28-30,33,35,41H,15-19,21-24H2,1-2H3,(H,38,42)(H,39,43)/t28-,29-,30+,33-,35+/m0/s1
InChIKey
HJZWAXOIHDPVHI-DPTDKKPSSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-benzamido-2,2-dimethylbutyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

723.2826 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.28988 270.0
[M+Na]+ 746.27182 274.4
[M-H]- 722.27532 274.4
[M+NH4]+ 741.31642 274.7
[M+K]+ 762.24576 281.2
[M+H-H2O]+ 706.27986 257.4
[M+HCOO]- 768.28080 275.4
[M+CH3COO]- 782.29645 281.8
[M+Na-2H]- 744.25727 286.6
[M]+ 723.28205 299.6
[M]- 723.28315 299.6
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.