CID 480461

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-((1s,2r)-3-{[(4-aminophenyl)sulfonyl] [2,2-dimethyl-4-(methylsulfonyl)butyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C30H44N4O9S2
SMILES
CC(C)(CCNS(=O)(=O)C)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=CC=C(C=C4)N
InChI
InChI=1S/C30H44N4O9S2/c1-30(2,14-15-32-44(3,37)38)20-34(45(39,40)23-11-9-22(31)10-12-23)18-26(35)25(17-21-7-5-4-6-8-21)33-29(36)43-27-19-42-28-24(27)13-16-41-28/h4-12,24-28,32,35H,13-20,31H2,1-3H3,(H,33,36)/t24-,25-,26+,27-,28+/m0/s1
InChIKey
XKZIEZVJUMHUOE-AJIIGFCHSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[4-(methanesulfonamido)-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

668.25494 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.26222 246.0
[M+Na]+ 691.24416 241.0
[M-H]- 667.24766 253.5
[M+NH4]+ 686.28876 245.3
[M+K]+ 707.21810 243.6
[M+H-H2O]+ 651.25220 240.8
[M+HCOO]- 713.25314 249.5
[M+CH3COO]- 727.26879 272.8
[M+Na-2H]- 689.22961 272.3
[M]+ 668.25439 250.9
[M]- 668.25549 250.9
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.