CID 480549

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

Structural Information

Molecular Formula
C38H48N4O10S
SMILES
CC(C)(CCNC(=O)NCC1=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/C38H48N4O10S/c1-38(2,16-17-39-36(44)40-21-27-11-7-4-8-12-27)24-42(53(46,47)28-13-14-32-33(20-28)51-25-50-32)22-31(43)30(19-26-9-5-3-6-10-26)41-37(45)52-34-23-49-35-29(34)15-18-48-35/h3-14,20,29-31,34-35,43H,15-19,21-25H2,1-2H3,(H,41,45)(H2,39,40,44)/t29-,30-,31+,34-,35+/m0/s1
InChIKey
HOCXUEINTQEOLH-DDRLJDNISA-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-(benzylcarbamoylamino)-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

752.30914 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.31642 277.5
[M+Na]+ 775.29836 281.4
[M-H]- 751.30186 281.6
[M+NH4]+ 770.34296 282.1
[M+K]+ 791.27230 289.4
[M+H-H2O]+ 735.30640 264.7
[M+HCOO]- 797.30734 282.5
[M+CH3COO]- 811.32299 285.2
[M+Na-2H]- 773.28381 295.9
[M]+ 752.30859 308.5
[M]- 752.30969 308.5
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.