CID 480488

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

Structural Information

Molecular Formula
C34H50N4O8S2
SMILES
CCSC(=O)NCCCCC(C)(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=CC(=C4)N
InChI
InChI=1S/C34H50N4O8S2/c1-4-47-33(41)36-17-9-8-16-34(2,3)23-38(48(42,43)26-14-10-13-25(35)20-26)21-29(39)28(19-24-11-6-5-7-12-24)37-32(40)46-30-22-45-31-27(30)15-18-44-31/h5-7,10-14,20,27-31,39H,4,8-9,15-19,21-23,35H2,1-3H3,(H,36,41)(H,37,40)/t27-,28-,29+,30-,31+/m0/s1
InChIKey
OSHJGNUPMTYMDZ-XVEIJSAGSA-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-[6-(ethylsulfanylcarbonylamino)-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

706.307 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.31428 260.6
[M+Na]+ 729.29622 253.8
[M-H]- 705.29972 267.4
[M+NH4]+ 724.34082 258.6
[M+K]+ 745.27016 255.4
[M+H-H2O]+ 689.30426 254.6
[M+HCOO]- 751.30520 263.0
[M+CH3COO]- 765.32085 280.8
[M+Na-2H]- 727.28167 260.7
[M]+ 706.30645 266.0
[M]- 706.30755 266.0
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.