CID 90955281

3-[alpha-d-galactosyl-(1->6)-beta-d-galactosyl]-1,2-didodecanoyl-sn-glycerol

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]+ 781.49438 281.8
[M+Na]+ 803.47632 279.8
[M-H]- 779.47982 278.7
[M+NH4]+ 798.52092 280.9
[M+K]+ 819.45026 279.9
[M+H-H2O]+ 763.48436 281.6
[M+HCOO]- 825.48530 292.0
[M+CH3COO]- 839.50095 286.2
[M+Na-2H]- 801.46177 294.6
[M]+ 780.48655 278.6
[M]- 780.48765 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.