CID 101746959

[(1r,2r,3s,4s,5r,6s)-2,3,4,5-tetrahydroxy-6-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] dodecanoate

Structural Information

Molecular Formula
C23H42O11
SMILES
CCCCCCCCCCCC(=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](CO2)O)O)O)O)O)O)O
InChI
InChI=1S/C23H42O11/c1-2-3-4-5-6-7-8-9-10-11-14(25)33-21-18(29)16(27)17(28)19(30)22(21)34-23-20(31)15(26)13(24)12-32-23/h13,15-24,26-31H,2-12H2,1H3/t13-,15+,16+,17+,18-,19-,20-,21-,22+,23+/m1/s1
InChIKey
RMJNHXIZQMXYGK-QEHNMRSISA-N
Compound name
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.2727 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.27998 216.0
[M+Na]+ 517.26192 214.8
[M-H]- 493.26542 211.9
[M+NH4]+ 512.30652 217.1
[M+K]+ 533.23586 214.0
[M+H-H2O]+ 477.26996 208.4
[M+HCOO]- 539.27090 218.0
[M+CH3COO]- 553.28655 231.5
[M+Na-2H]- 515.24737 207.1
[M]+ 494.27215 215.8
[M]- 494.27325 215.8
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.