CID 16727825

(2s,3s,4s,5r)-5-[(2r,3s,4s,5s)-4-hydroxy-2-[[(2s,3s,4r,5r)-5-(hydroxymethyl)-4-methoxy-2-octoxy-tetrahydrofuran-3-yl]oxymethyl]-5-octoxy-tetrahydrofuran-3-yl]oxy-3-methoxy-tetrahydrofuran-2,4-diol

Structural Information

Molecular Formula
C32H60O13
SMILES
CCCCCCCCO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H](O[C@@H]2OCCCCCCCC)CO)OC)O[C@H]3[C@H]([C@@H]([C@H](O3)O)OC)O)O
InChI
InChI=1S/C32H60O13/c1-5-7-9-11-13-15-17-39-30-23(34)25(44-31-24(35)27(38-4)29(36)45-31)22(43-30)20-41-28-26(37-3)21(19-33)42-32(28)40-18-16-14-12-10-8-6-2/h21-36H,5-20H2,1-4H3/t21-,22-,23+,24+,25-,26-,27+,28+,29+,30+,31-,32+/m1/s1
InChIKey
OVXIYVLJIQIRKD-NZQQZFCKSA-N
Compound name
(2S,3S,4S,5R)-5-[(2R,3S,4S,5S)-4-hydroxy-2-[[(2S,3S,4R,5R)-5-(hydroxymethyl)-4-methoxy-2-octoxyoxolan-3-yl]oxymethyl]-5-octoxyoxolan-3-yl]oxy-3-methoxyoxolane-2,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

652.4034 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.41068 251.5
[M+Na]+ 675.39262 247.8
[M-H]- 651.39612 255.7
[M+NH4]+ 670.43722 251.0
[M+K]+ 691.36656 250.1
[M+H-H2O]+ 635.40066 247.5
[M+HCOO]- 697.40160 257.8
[M+CH3COO]- 711.41725 263.6
[M+Na-2H]- 673.37807 240.7
[M]+ 652.40285 264.7
[M]- 652.40395 264.7
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.