CID 5481938

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

Structural Information

Molecular Formula
C33H46N4O9S2
SMILES
CC(C)(CCCNC(=S)NC)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/C33H46N4O9S2/c1-33(2,13-7-14-35-31(47)34-3)20-37(48(40,41)23-10-11-27-28(17-23)45-21-44-27)18-26(38)25(16-22-8-5-4-6-9-22)36-32(39)46-29-19-43-30-24(29)12-15-42-30/h4-6,8-11,17,24-26,29-30,38H,7,12-16,18-21H2,1-3H3,(H,36,39)(H2,34,35,47)/t24-,25-,26+,29-,30+/m0/s1
InChIKey
QESRGJSDLNVACX-UGSBDYSCSA-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-[2,2-dimethyl-5-(methylcarbamothioylamino)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.2706 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.27788 266.7
[M+Na]+ 729.25982 271.5
[M-H]- 705.26332 270.4
[M+NH4]+ 724.30442 271.7
[M+K]+ 745.23376 279.3
[M+H-H2O]+ 689.26786 256.4
[M+HCOO]- 751.26880 272.3
[M+CH3COO]- 765.28445 279.7
[M+Na-2H]- 727.24527 285.3
[M]+ 706.27005 298.5
[M]- 706.27115 298.5
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.