CID 9575141

(3r,3as,6ar)-hexahydrofuro [2,3-b] furan-3-yl-n-((1s,2r)-1-benzyl-3-(2,2-dimethyl-5-methoxyiminohexyl) [(3,4-methylenedioxyphenyl) sulfonyl]amino-2-hydroxypropyl) carbamate

Structural Information

Molecular Formula
C33H45N3O10S
SMILES
C/C(=N/OC)/CCC(C)(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=CC=CC5=C4OCO5
InChI
InChI=1S/C33H45N3O10S/c1-22(35-41-4)13-15-33(2,3)20-36(47(39,40)29-12-8-11-27-30(29)45-21-44-27)18-26(37)25(17-23-9-6-5-7-10-23)34-32(38)46-28-19-43-31-24(28)14-16-42-31/h5-12,24-26,28,31,37H,13-21H2,1-4H3,(H,34,38)/b35-22-/t24-,25-,26+,28-,31+/m0/s1
InChIKey
GCBJHSDMMXHNDN-HLQCNLQDSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-4-ylsulfonyl-[(5Z)-5-methoxyimino-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

675.2826 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.28988 252.0
[M+Na]+ 698.27182 247.2
[M-H]- 674.27532 264.6
[M+NH4]+ 693.31642 252.2
[M+K]+ 714.24576 254.4
[M+H-H2O]+ 658.27986 250.0
[M+HCOO]- 720.28080 258.5
[M+CH3COO]- 734.29645 276.5
[M+Na-2H]- 696.25727 276.6
[M]+ 675.28205 261.9
[M]- 675.28315 261.9
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.