CID 101746966

[(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] dodecanoate

Structural Information

Molecular Formula
C24H44O12
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]([C@H](O2)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C24H44O12/c1-2-3-4-5-6-7-8-9-10-11-14(26)35-22-19(31)17(29)18(30)20(32)23(22)36-24-21(33)16(28)15(27)13(12-25)34-24/h13,15-25,27-33H,2-12H2,1H3/t13-,15-,16+,17+,18+,19-,20-,21-,22-,23+,24+/m1/s1
InChIKey
MSXBSEGLYYYAMI-SIMUINMQSA-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] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.28326 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.29054 221.9
[M+Na]+ 547.27248 220.2
[M-H]- 523.27598 216.6
[M+NH4]+ 542.31708 221.2
[M+K]+ 563.24642 219.8
[M+H-H2O]+ 507.28052 214.2
[M+HCOO]- 569.28146 222.1
[M+CH3COO]- 583.29711 237.0
[M+Na-2H]- 545.25793 212.0
[M]+ 524.28271 222.2
[M]- 524.28381 222.2
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.