CID 6452647

52439-69-7

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
3
Annotation Hits

0
References

0
Patents

650.38776 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.39504 249.7
[M+Na]+ 673.37698 253.6
[M-H]- 649.38048 249.6
[M+NH4]+ 668.42158 249.6
[M+K]+ 689.35092 246.7
[M+H-H2O]+ 633.38502 245.3
[M+HCOO]- 695.38596 264.7
[M+CH3COO]- 709.40161 258.3
[M+Na-2H]- 671.36243 255.0
[M]+ 650.38721 247.8
[M]- 650.38831 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

No patent data available for this compound.