CID 101334561

[(2s,3r,4s,5r,6s)-6-[(2r,3r,4s,5s,6r)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] hexadecanoate

Structural Information

Molecular Formula
C32H60O11
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCCC)CO)O)O)C
InChI
InChI=1S/C32H60O11/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-24(34)42-29-22(3)40-31(28(38)27(29)37)43-30-26(36)25(35)23(21-33)41-32(30)39-20-7-5-2/h22-23,25-33,35-38H,4-21H2,1-3H3/t22-,23+,25+,26-,27-,28+,29-,30+,31-,32+/m0/s1
InChIKey
GSHHCUYNHSPHDT-BPSJUMPKSA-N
Compound name
[(2S,3R,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.4136 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.42088 255.2
[M+Na]+ 643.40282 251.0
[M-H]- 619.40632 252.7
[M+NH4]+ 638.44742 247.9
[M+K]+ 659.37676 250.8
[M+H-H2O]+ 603.41086 245.7
[M+HCOO]- 665.41180 271.4
[M+CH3COO]- 679.42745 260.7
[M+Na-2H]- 641.38827 243.8
[M]+ 620.41305 262.1
[M]- 620.41415 262.1
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.