CID 480608

((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-6-(morpholin-4-ylcarbonylamino)hexyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C37H52N4O11S
SMILES
CC(C)(CCCCNC(=O)N1CCOCC1)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/C37H52N4O11S/c1-37(2,13-6-7-14-38-35(43)40-15-18-47-19-16-40)24-41(53(45,46)27-10-11-31-32(21-27)51-25-50-31)22-30(42)29(20-26-8-4-3-5-9-26)39-36(44)52-33-23-49-34-28(33)12-17-48-34/h3-5,8-11,21,28-30,33-34,42H,6-7,12-20,22-25H2,1-2H3,(H,38,43)(H,39,44)/t28-,29-,30+,33-,34+/m0/s1
InChIKey
BJRZBWBKUKSGIF-VTHVVLAZSA-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-[2,2-dimethyl-6-(morpholine-4-carbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

760.3353 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.34258 273.0
[M+Na]+ 783.32452 274.0
[M-H]- 759.32802 274.2
[M+NH4]+ 778.36912 275.8
[M+K]+ 799.29846 282.8
[M+H-H2O]+ 743.33256 262.2
[M+HCOO]- 805.33350 276.4
[M+CH3COO]- 819.34915 279.2
[M+Na-2H]- 781.30997 288.2
[M]+ 760.33475 296.3
[M]- 760.33585 296.3
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.