CID 480528

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

Structural Information

Molecular Formula
C33H47N3O12S2
SMILES
CC(C)(CCNS(=O)(=O)CCOC)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C33H47N3O12S2/c1-33(2,12-13-34-49(39,40)16-15-43-3)21-36(50(41,42)24-9-10-28-29(18-24)47-22-46-28)19-27(37)26(17-23-7-5-4-6-8-23)35-32(38)48-30-20-45-31-25(30)11-14-44-31/h4-10,18,25-27,30-31,34,37H,11-17,19-22H2,1-3H3,(H,35,38)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
XIWSPDKVUGXHJK-JIPUOCAHSA-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-(2-methoxyethylsulfonylamino)-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

741.26013 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.26741 263.6
[M+Na]+ 764.24935 268.5
[M-H]- 740.25285 267.2
[M+NH4]+ 759.29395 268.1
[M+K]+ 780.22329 274.3
[M+H-H2O]+ 724.25739 253.7
[M+HCOO]- 786.25833 269.0
[M+CH3COO]- 800.27398 281.3
[M+Na-2H]- 762.23480 279.1
[M]+ 741.25958 289.5
[M]- 741.26068 289.5
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.