CID 509609

(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl (1s,2r)-1-benzyl-3-[{[2-({2-[(tert-butoxycarbonyl)(methyl)amino]ethyl}amino)-1,3-benzothiazol-6-yl]sulfonyl}(isobutyl)amino]-2-hydroxypropylcarbamate

Structural Information

Molecular Formula
C36H51N5O9S2
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)NCCN(C)C(=O)OC(C)(C)C
InChI
InChI=1S/C36H51N5O9S2/c1-23(2)20-41(21-29(42)28(18-24-10-8-7-9-11-24)39-34(43)49-30-22-48-32-26(30)14-17-47-32)52(45,46)25-12-13-27-31(19-25)51-33(38-27)37-15-16-40(6)35(44)50-36(3,4)5/h7-13,19,23,26,28-30,32,42H,14-18,20-22H2,1-6H3,(H,37,38)(H,39,43)/t26-,28-,29+,30-,32+/m0/s1
InChIKey
NAOYLTBMRPOWDU-OFGMPYHFSA-N
Compound name
tert-butyl N-[2-[[6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]amino]ethyl]-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

761.3128 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.32008 262.8
[M+Na]+ 784.30202 270.7
[M-H]- 760.30552 268.2
[M+NH4]+ 779.34662 268.9
[M+K]+ 800.27596 271.5
[M+H-H2O]+ 744.31006 248.4
[M+HCOO]- 806.31100 269.6
[M+CH3COO]- 820.32665 291.5
[M+Na-2H]- 782.28747 280.7
[M]+ 761.31225 302.2
[M]- 761.31335 302.2
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.