CID 90955281

Chebi:90337

Structural Information

Molecular Formula
C39H72O15
SMILES
CCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C39H72O15/c1-3-5-7-9-11-13-15-17-19-21-30(41)49-24-27(52-31(42)22-20-18-16-14-12-10-8-6-4-2)25-50-38-37(48)35(46)33(44)29(54-38)26-51-39-36(47)34(45)32(43)28(23-40)53-39/h27-29,32-40,43-48H,3-26H2,1-2H3/t27-,28-,29-,32+,33+,34+,35+,36-,37-,38-,39+/m1/s1
InChIKey
FYXYTEZUINAIJQ-TWAAJEGHSA-N
Compound name
[(2S)-2-dodecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

780.4871 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.494376 281.8
[M+Na]+ 803.476318 279.8
[M-H]- 779.479824 278.7
[M+NH4]+ 798.520923 280.9
[M+K]+ 819.450258 279.9
[M+H-H2O]+ 763.484360 281.6
[M+HCOO]- 825.485301 292.0
[M+CH3COO]- 839.500951 286.2
[M+Na-2H]- 801.461766 294.6
[M]+ 780.48655142 278.6
[M]- 780.48764858 278.6
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.