CID 480391

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-3-[2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl-(2,2-dimethyl-5-oxo-hexyl)amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C33H44N2O10S
SMILES
CC(=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=C4OCCO5
InChI
InChI=1S/C33H44N2O10S/c1-22(36)12-14-33(2,3)21-35(46(39,40)29-11-7-10-27-30(29)42-17-16-41-27)19-26(37)25(18-23-8-5-4-6-9-23)34-32(38)45-28-20-44-31-24(28)13-15-43-31/h4-11,24-26,28,31,37H,12-21H2,1-3H3,(H,34,38)/t24-,25-,26+,28-,31+/m0/s1
InChIKey
RVFIEPXRCNYMGO-QBZVEMMWSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl-(2,2-dimethyl-5-oxohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.27167 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.27895 246.8
[M+Na]+ 683.26089 241.9
[M-H]- 659.26439 257.2
[M+NH4]+ 678.30549 245.1
[M+K]+ 699.23483 248.0
[M+H-H2O]+ 643.26893 243.0
[M+HCOO]- 705.26987 248.6
[M+CH3COO]- 719.28552 271.3
[M+Na-2H]- 681.24634 247.1
[M]+ 660.27112 253.5
[M]- 660.27222 253.5
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.