CID 480487

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

Structural Information

Molecular Formula
C33H48N4O8S2
SMILES
CC(C)(CCCCNC(=O)SC)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=CC(=C4)N
InChI
InChI=1S/C33H48N4O8S2/c1-33(2,15-7-8-16-35-32(40)46-3)22-37(47(41,42)25-13-9-12-24(34)19-25)20-28(38)27(18-23-10-5-4-6-11-23)36-31(39)45-29-21-44-30-26(29)14-17-43-30/h4-6,9-13,19,26-30,38H,7-8,14-18,20-22,34H2,1-3H3,(H,35,40)(H,36,39)/t26-,27-,28+,29-,30+/m0/s1
InChIKey
BWVFQCYSCMPVOC-FVYAUOJASA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-[2,2-dimethyl-6-(methylsulfanylcarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.2914 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.29868 257.0
[M+Na]+ 715.28062 250.7
[M-H]- 691.28412 264.0
[M+NH4]+ 710.32522 255.6
[M+K]+ 731.25456 252.4
[M+H-H2O]+ 675.28866 251.1
[M+HCOO]- 737.28960 259.7
[M+CH3COO]- 751.30525 278.2
[M+Na-2H]- 713.26607 257.5
[M]+ 692.29085 262.1
[M]- 692.29195 262.1
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.