CID 20832788

[(2r,3r,4s,5s,6r)-2-[(2s,3s,4r,5r)-3-dodecanoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate

Structural Information

Molecular Formula
C36H66O13
SMILES
CCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)CCCCCCCCCCC)CO)CO)O)O
InChI
InChI=1S/C36H66O13/c1-3-5-7-9-11-13-15-17-19-21-28(40)46-33-32(44)30(42)26(23-37)45-35(33)49-36(25-39)34(31(43)27(24-38)48-36)47-29(41)22-20-18-16-14-12-10-8-6-4-2/h26-27,30-35,37-39,42-44H,3-25H2,1-2H3/t26-,27-,30-,31-,32+,33-,34+,35-,36+/m1/s1
InChIKey
CZGRHGQESNWIQU-SDBGFSJOSA-N
Compound name
[(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-3-dodecanoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.4503 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.457576 267.3
[M+Na]+ 729.439518 269.4
[M-H]- 705.443024 263.4
[M+NH4]+ 724.484123 266.7
[M+K]+ 745.413458 266.8
[M+H-H2O]+ 689.447560 268.2
[M+HCOO]- 751.448501 281.0
[M+CH3COO]- 765.464151 271.0
[M+Na-2H]- 727.424966 246.3
[M]+ 706.44975142 264.5
[M]- 706.45084858 264.5
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.