CID 480570

((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-5-[(phenylsulfonyl)amino]pentyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C37H47N3O11S2
SMILES
CC(C)(CCCNS(=O)(=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/C37H47N3O11S2/c1-37(2,17-9-18-38-52(43,44)27-12-7-4-8-13-27)24-40(53(45,46)28-14-15-32-33(21-28)50-25-49-32)22-31(41)30(20-26-10-5-3-6-11-26)39-36(42)51-34-23-48-35-29(34)16-19-47-35/h3-8,10-15,21,29-31,34-35,38,41H,9,16-20,22-25H2,1-2H3,(H,39,42)/t29-,30-,31+,34-,35+/m0/s1
InChIKey
KCNLZGZDSAKNBL-DDRLJDNISA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[5-(benzenesulfonamido)-2,2-dimethylpentyl]-(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

773.2652 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.27248 272.9
[M+Na]+ 796.25442 279.4
[M-H]- 772.25792 277.8
[M+NH4]+ 791.29902 278.3
[M+K]+ 812.22836 284.2
[M+H-H2O]+ 756.26246 261.6
[M+HCOO]- 818.26340 278.9
[M+CH3COO]- 832.27905 286.0
[M+Na-2H]- 794.23987 288.5
[M]+ 773.26465 303.9
[M]- 773.26575 303.9
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.