CID 162881391

1-palmitoyl-digalactosylglycerol

Structural Information

Molecular Formula
C31H58O14
SMILES
CCCCCCCCCCCCCCCC(=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)O
InChI
InChI=1S/C31H58O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(34)41-17-20(33)18-42-30-29(40)27(38)25(36)22(45-30)19-43-31-28(39)26(37)24(35)21(16-32)44-31/h20-22,24-33,35-40H,2-19H2,1H3/t20-,21-,22-,24+,25+,26+,27+,28-,29-,30-,31+/m1/s1
InChIKey
OQWOKDQAPBSVGH-KFDGTCGFSA-N
Compound name
[(2S)-2-hydroxy-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] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.3826 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.38988 246.4
[M+Na]+ 677.37182 250.9
[M-H]- 653.37532 249.6
[M+NH4]+ 672.41642 247.5
[M+K]+ 693.34576 242.0
[M+H-H2O]+ 637.37986 235.4
[M+HCOO]- 699.38080 266.5
[M+CH3COO]- 713.39645 261.3
[M+Na-2H]- 675.35727 269.6
[M]+ 654.38205 245.8
[M]- 654.38315 245.8
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.