CID 5273359

Yh011

Structural Information

Molecular Formula
C28H54O9
SMILES
CCCCCCCCO[C@@H]1[C@H](O[C@@H]([C@@H]([C@@H]1O)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C)OCCCCCCCC)O)O)C
InChI
InChI=1S/C28H54O9/c1-5-7-9-11-13-15-17-33-25-19(3)35-27(23(31)21(25)29)37-28-24(32)22(30)26(20(4)36-28)34-18-16-14-12-10-8-6-2/h19-32H,5-18H2,1-4H3/t19-,20-,21-,22+,23-,24-,25-,26-,27?,28-/m1/s1
InChIKey
VOOJHYHHTJRQBK-LFWVFXIISA-N
Compound name
(3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-octoxyoxan-2-yl]oxy-6-methyl-5-octoxyoxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

534.3768 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.38408 237.1
[M+Na]+ 557.36602 235.7
[M-H]- 533.36952 236.9
[M+NH4]+ 552.41062 237.8
[M+K]+ 573.33996 235.0
[M+H-H2O]+ 517.37406 228.2
[M+HCOO]- 579.37500 241.4
[M+CH3COO]- 593.39065 246.8
[M+Na-2H]- 555.35147 228.2
[M]+ 534.37625 243.0
[M]- 534.37735 243.0
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

patents stripe