CID 509614

(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl (1s,2r)-1-benzyl-2-hydroxy-3-(isobutyl{[2-(4-methyl-2-oxo-1-piperazinyl)-1,3-benzothiazol-6-yl]sulfonyl}amino)propylcarbamate

Structural Information

Molecular Formula
C33H43N5O8S2
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)N6CCN(CC6=O)C
InChI
InChI=1S/C33H43N5O8S2/c1-21(2)17-37(48(42,43)23-9-10-25-29(16-23)47-32(34-25)38-13-12-36(3)19-30(38)40)18-27(39)26(15-22-7-5-4-6-8-22)35-33(41)46-28-20-45-31-24(28)11-14-44-31/h4-10,16,21,24,26-28,31,39H,11-15,17-20H2,1-3H3,(H,35,41)/t24-,26-,27+,28-,31+/m0/s1
InChIKey
SNRQRSKONBAOTG-WUPSDHEXSA-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-(4-methyl-2-oxopiperazin-1-yl)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.2553 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.26258 248.4
[M+Na]+ 724.24452 246.7
[M-H]- 700.24802 259.0
[M+NH4]+ 719.28912 247.1
[M+K]+ 740.21846 249.3
[M+H-H2O]+ 684.25256 245.6
[M+HCOO]- 746.25350 247.8
[M+CH3COO]- 760.26915 275.1
[M+Na-2H]- 722.22997 244.5
[M]+ 701.25475 254.9
[M]- 701.25585 254.9
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.