CID 509710

(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl (1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl({2-[(2-pyridinylcarbonyl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]propylcarbamate

Structural Information

Molecular Formula
C34H39N5O8S2
SMILES
CC(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=CC5=C(C=C4)N=C(S5)NC(=O)C6=CC=CC=N6
InChI
InChI=1S/C34H39N5O8S2/c1-21(2)18-39(49(43,44)23-11-12-25-30(17-23)48-33(36-25)38-31(41)26-10-6-7-14-35-26)19-28(40)27(16-22-8-4-3-5-9-22)37-34(42)47-29-20-46-32-24(29)13-15-45-32/h3-12,14,17,21,24,27-29,32,40H,13,15-16,18-20H2,1-2H3,(H,37,42)(H,36,38,41)/t24-,27-,28+,29-,32+/m0/s1
InChIKey
FWGKNSRGWHQQHP-OANNLIEUSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(pyridine-2-carbonylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

709.224 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.23128 248.8
[M+Na]+ 732.21322 246.6
[M-H]- 708.21672 261.0
[M+NH4]+ 727.25782 247.7
[M+K]+ 748.18716 249.8
[M+H-H2O]+ 692.22126 245.4
[M+HCOO]- 754.22220 253.0
[M+CH3COO]- 768.23785 276.5
[M+Na-2H]- 730.19867 249.0
[M]+ 709.22345 256.9
[M]- 709.22455 256.9
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.