CID 509039

.alpha.-d-arabinofuranoside, octyl 5-o-(2,3,5-tri-o-benzoyl-a-d-arabinofuranosyl)-

Structural Information

Molecular Formula
C39H46O12
SMILES
CCCCCCCCO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)O
InChI
InChI=1S/C39H46O12/c1-2-3-4-5-6-16-23-45-38-32(41)31(40)29(48-38)24-47-39-34(51-37(44)28-21-14-9-15-22-28)33(50-36(43)27-19-12-8-13-20-27)30(49-39)25-46-35(42)26-17-10-7-11-18-26/h7-15,17-22,29-34,38-41H,2-6,16,23-25H2,1H3/t29-,30-,31-,32+,33-,34+,38+,39+/m1/s1
InChIKey
CUJANOUPVAECRB-SWIBVEPJSA-N
Compound name
[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

706.29895 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.30623 262.2
[M+Na]+ 729.28817 258.0
[M-H]- 705.29167 274.6
[M+NH4]+ 724.33277 257.6
[M+K]+ 745.26211 260.4
[M+H-H2O]+ 689.29621 252.3
[M+HCOO]- 751.29715 271.8
[M+CH3COO]- 765.31280 271.9
[M+Na-2H]- 727.27362 251.4
[M]+ 706.29840 269.9
[M]- 706.29950 269.9
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.