CID 509743

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

Structural Information

Molecular Formula
C41H55N5O11S2
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)N(CCN6CCCC6)C(=O)O[C@@H]7CO[C@H]8[C@@H]7CCO8
InChI
InChI=1S/C41H55N5O11S2/c1-26(2)22-45(23-33(47)32(20-27-8-4-3-5-9-27)43-40(48)56-34-24-54-37-29(34)12-18-52-37)59(50,51)28-10-11-31-36(21-28)58-39(42-31)46(17-16-44-14-6-7-15-44)41(49)57-35-25-55-38-30(35)13-19-53-38/h3-5,8-11,21,26,29-30,32-35,37-38,47H,6-7,12-20,22-25H2,1-2H3,(H,43,48)/t29-,30+,32-,33+,34-,35+,37+,38-/m0/s1
InChIKey
XWKCDTSHTINGDG-CIWXOXHXSA-N
Compound name
[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 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-pyrrolidin-1-ylethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

857.3339 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.34118 264.1
[M+Na]+ 880.32312 269.6
[M-H]- 856.32662 270.3
[M+NH4]+ 875.36772 269.9
[M+K]+ 896.29706 283.7
[M+H-H2O]+ 840.33116 253.4
[M+HCOO]- 902.33210 270.3
[M+CH3COO]- 916.34775 272.9
[M+Na-2H]- 878.30857 271.4
[M]+ 857.33335 296.2
[M]- 857.33445 296.2
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.