CID 92136207

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

Structural Information

Molecular Formula
C23H42O14
SMILES
CCCCCCCC(=O)O[C@H](CO)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
InChI
InChI=1S/C23H42O14/c1-2-3-4-5-6-7-15(26)35-12(8-24)10-33-22-21(32)19(30)17(28)14(37-22)11-34-23-20(31)18(29)16(27)13(9-25)36-23/h12-14,16-25,27-32H,2-11H2,1H3/t12-,13-,14-,16+,17+,18+,19+,20-,21-,22-,23+/m1/s1
InChIKey
UVNIQDKRRGDKJW-JNGHOCHBSA-N
Compound name
[(2R)-1-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]oxypropan-2-yl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.25745 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.26473 222.1
[M+Na]+ 565.24667 219.2
[M-H]- 541.25017 217.3
[M+NH4]+ 560.29127 218.8
[M+K]+ 581.22061 221.9
[M+H-H2O]+ 525.25471 213.7
[M+HCOO]- 587.25565 221.2
[M+CH3COO]- 601.27130 239.5
[M+Na-2H]- 563.23212 246.3
[M]+ 542.25690 224.7
[M]- 542.25800 224.7
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.