CID 509616

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

Structural Information

Molecular Formula
C35H49N5O9S2
SMILES
CCOC(=O)N(CCN(C)C)C1=NC2=C(S1)C=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)CC(C)C
InChI
InChI=1S/C35H49N5O9S2/c1-6-46-35(43)40(16-15-38(4)5)33-36-27-13-12-25(19-31(27)50-33)51(44,45)39(20-23(2)3)21-29(41)28(18-24-10-8-7-9-11-24)37-34(42)49-30-22-48-32-26(30)14-17-47-32/h7-13,19,23,26,28-30,32,41H,6,14-18,20-22H2,1-5H3,(H,37,42)/t26-,28-,29+,30-,32+/m0/s1
InChIKey
OYJYSCCOTCPHGT-OFGMPYHFSA-N
Compound name
ethyl N-[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]-N-[2-(dimethylamino)ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.2972 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.30448 261.0
[M+Na]+ 770.28642 268.2
[M-H]- 746.28992 266.8
[M+NH4]+ 765.33102 267.2
[M+K]+ 786.26036 269.4
[M+H-H2O]+ 730.29446 264.5
[M+HCOO]- 792.29540 267.9
[M+CH3COO]- 806.31105 291.5
[M+Na-2H]- 768.27187 279.8
[M]+ 747.29665 302.4
[M]- 747.29775 302.4
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.