CID 480554

((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-(phenylcarbonylamino)pentyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C38H47N3O10S
SMILES
CC(C)(CCCNC(=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/C38H47N3O10S/c1-38(2,17-9-18-39-35(43)27-12-7-4-8-13-27)24-41(52(45,46)28-14-15-32-33(21-28)50-25-49-32)22-31(42)30(20-26-10-5-3-6-11-26)40-37(44)51-34-23-48-36-29(34)16-19-47-36/h3-8,10-15,21,29-31,34,36,42H,9,16-20,22-25H2,1-2H3,(H,39,43)(H,40,44)/t29-,30-,31+,34-,36+/m0/s1
InChIKey
NZZSYAOAWYNIQF-GRAFKDALSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(5-benzamido-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

737.2982 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.30548 272.6
[M+Na]+ 760.28742 277.0
[M-H]- 736.29092 277.1
[M+NH4]+ 755.33202 277.3
[M+K]+ 776.26136 283.7
[M+H-H2O]+ 720.29546 260.0
[M+HCOO]- 782.29640 277.9
[M+CH3COO]- 796.31205 284.4
[M+Na-2H]- 758.27287 289.4
[M]+ 737.29765 302.2
[M]- 737.29875 302.2
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.