CID 509597

(3sr,3ars,6asr)-hexahydrofuro[2,3-b]furan-3-yl (1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl({2-[(1-piperazinylacetyl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]propylcarbamate

Structural Information

Molecular Formula
C34H46N6O8S2
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)CN6CCNCC6
InChI
InChI=1S/C34H46N6O8S2/c1-22(2)18-40(50(44,45)24-8-9-26-30(17-24)49-33(36-26)38-31(42)20-39-13-11-35-12-14-39)19-28(41)27(16-23-6-4-3-5-7-23)37-34(43)48-29-21-47-32-25(29)10-15-46-32/h3-9,17,22,25,27-29,32,35,41H,10-16,18-21H2,1-2H3,(H,37,43)(H,36,38,42)/t25-,27+,28-,29-,32+/m1/s1
InChIKey
FEYFBVMWYJDLMX-GSDXJCRYSA-N
Compound name
[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[(2-piperazin-1-ylacetyl)amino]-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

730.28186 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.28914 251.5
[M+Na]+ 753.27108 258.0
[M-H]- 729.27458 251.8
[M+NH4]+ 748.31568 255.6
[M+K]+ 769.24502 259.4
[M+H-H2O]+ 713.27912 235.7
[M+HCOO]- 775.28006 256.5
[M+CH3COO]- 789.29571 278.7
[M+Na-2H]- 751.25653 262.0
[M]+ 730.28131 284.8
[M]- 730.28241 284.8
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.