CID 6452647

[(2s,3r,4s,5s,6r)-2-acetyloxy-2-[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octadecanoate

Structural Information

Molecular Formula
C32H58O13
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@]1([C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)OC(=O)C)CO)O)O
InChI
InChI=1S/C32H58O13/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(37)42-30-28(40)26(38)23(19-33)45-32(30,43-22(2)36)31(21-35)29(41)27(39)24(20-34)44-31/h23-24,26-30,33-35,38-41H,3-21H2,1-2H3/t23-,24-,26-,27-,28+,29+,30-,31+,32-/m1/s1
InChIKey
ZTFCUOCLNOPQOE-CMAIXMIISA-N
Compound name
[(2S,3R,4S,5S,6R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

650.38776 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.395036 249.7
[M+Na]+ 673.376978 253.6
[M-H]- 649.380484 249.6
[M+NH4]+ 668.421583 249.6
[M+K]+ 689.350918 246.7
[M+H-H2O]+ 633.385020 245.3
[M+HCOO]- 695.385961 264.7
[M+CH3COO]- 709.401611 258.3
[M+Na-2H]- 671.362426 255.0
[M]+ 650.38721142 247.8
[M]- 650.38830858 247.8
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

patents stripe