CID 9575140

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

Structural Information

Molecular Formula
C32H43N3O10S
SMILES
C/C(=N/O)/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/C32H43N3O10S/c1-21(34-38)12-14-32(2,3)19-35(46(39,40)28-11-7-10-26-29(28)44-20-43-26)17-25(36)24(16-22-8-5-4-6-9-22)33-31(37)45-27-18-42-30-23(27)13-15-41-30/h4-11,23-25,27,30,36,38H,12-20H2,1-3H3,(H,33,37)/b34-21-/t23-,24-,25+,27-,30+/m0/s1
InChIKey
AMYAKJNQLKDBDG-QREBTPCHSA-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-hydroxyimino-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

661.2669 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.27418 246.7
[M+Na]+ 684.25612 241.8
[M-H]- 660.25962 258.2
[M+NH4]+ 679.30072 246.8
[M+K]+ 700.23006 248.6
[M+H-H2O]+ 644.26416 245.0
[M+HCOO]- 706.26510 252.0
[M+CH3COO]- 720.28075 272.2
[M+Na-2H]- 682.24157 274.0
[M]+ 661.26635 282.5
[M]- 661.26745 282.5
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.