CID 101746967

[(1r,2r,3s,4s,5r,6s)-2,3,4,5-tetrahydroxy-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] tetradecanoate

Structural Information

Molecular Formula
C26H48O12
SMILES
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C26H48O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(28)37-24-21(33)19(31)20(32)22(34)25(24)38-26-23(35)18(30)17(29)15(14-27)36-26/h15,17-27,29-35H,2-14H2,1H3/t15-,17-,18+,19+,20+,21-,22-,23-,24-,25+,26+/m1/s1
InChIKey
OLMGDQBWWACJOE-GYBWIQLGSA-N
Compound name
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.3146 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.32188 229.8
[M+Na]+ 575.30382 227.2
[M-H]- 551.30732 224.1
[M+NH4]+ 570.34842 228.0
[M+K]+ 591.27776 226.6
[M+H-H2O]+ 535.31186 221.8
[M+HCOO]- 597.31280 229.3
[M+CH3COO]- 611.32845 242.6
[M+Na-2H]- 573.28927 219.0
[M]+ 552.31405 230.8
[M]- 552.31515 230.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.