CID 509601

(3rs,3asr,6ars)-hexahydrofuro[2,3-b]furan-3-yl (1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl({2-[(4-morpholinylacetyl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]propylcarbamate

Structural Information

Molecular Formula
C34H45N5O9S2
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)CN6CCOCC6
InChI
InChI=1S/C34H45N5O9S2/c1-22(2)18-39(50(43,44)24-8-9-26-30(17-24)49-33(35-26)37-31(41)20-38-11-14-45-15-12-38)19-28(40)27(16-23-6-4-3-5-7-23)36-34(42)48-29-21-47-32-25(29)10-13-46-32/h3-9,17,22,25,27-29,32,40H,10-16,18-21H2,1-2H3,(H,36,42)(H,35,37,41)/t25-,27-,28+,29-,32+/m0/s1
InChIKey
NGNZCFMVLCLPGK-XDYJQUSWSA-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-[(2-morpholin-4-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

731.26587 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.27315 256.7
[M+Na]+ 754.25509 262.4
[M-H]- 730.25859 258.7
[M+NH4]+ 749.29969 261.2
[M+K]+ 770.22903 265.8
[M+H-H2O]+ 714.26313 243.3
[M+HCOO]- 776.26407 262.1
[M+CH3COO]- 790.27972 280.7
[M+Na-2H]- 752.24054 270.1
[M]+ 731.26532 290.2
[M]- 731.26642 290.2
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.