CID 480481

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

Structural Information

Molecular Formula
C32H48N4O9S2
SMILES
CC(C)(CCCCNS(=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/C32H48N4O9S2/c1-32(2,16-7-8-17-34-46(3,39)40)22-36(47(41,42)25-13-11-24(33)12-14-25)20-28(37)27(19-23-9-5-4-6-10-23)35-31(38)45-29-21-44-30-26(29)15-18-43-30/h4-6,9-14,26-30,34,37H,7-8,15-22,33H2,1-3H3,(H,35,38)/t26-,27-,28+,29-,30+/m0/s1
InChIKey
HLUZUGSZPYWEEW-FVYAUOJASA-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-[6-(methanesulfonamido)-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.28625 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.29353 253.2
[M+Na]+ 719.27547 247.2
[M-H]- 695.27897 260.2
[M+NH4]+ 714.32007 251.4
[M+K]+ 735.24941 249.7
[M+H-H2O]+ 679.28351 247.8
[M+HCOO]- 741.28445 256.1
[M+CH3COO]- 755.30010 278.0
[M+Na-2H]- 717.26092 278.0
[M]+ 696.28570 258.6
[M]- 696.28680 258.6
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.