CID 511036

Refchem:664678

Structural Information

Molecular Formula
C39H47NO12
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)COC(=O)C)OC(=O)C)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C39H47NO12/c1-24-33(46-20-28-14-8-5-9-15-28)36(47-21-29-16-10-6-11-17-29)37(48-22-30-18-12-7-13-19-30)39(49-24)52-35-32(40-25(2)41)38(44)51-31(23-45-26(3)42)34(35)50-27(4)43/h5-19,24,31-39,44H,20-23H2,1-4H3,(H,40,41)/t24-,31+,32+,33-,34+,35-,36+,37+,38?,39-/m0/s1
InChIKey
ZDXORUHGMPNOLJ-RQZUOBPMSA-N
Compound name
[(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

721.3098 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.31708 269.8
[M+Na]+ 744.29902 265.4
[M-H]- 720.30252 282.0
[M+NH4]+ 739.34362 261.0
[M+K]+ 760.27296 269.7
[M+H-H2O]+ 704.30706 254.6
[M+HCOO]- 766.30800 276.9
[M+CH3COO]- 780.32365 284.7
[M+Na-2H]- 742.28447 261.6
[M]+ 721.30925 274.8
[M]- 721.31035 274.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.