CID 155937544

Msu_sol_00108

Structural Information

Molecular Formula
C24H42O9
SMILES
CCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](OC([C@@H]1OC(=O)C(C)C)O)CO)OC(=O)C(C)C
InChI
InChI=1S/C24H42O9/c1-6-7-8-9-10-11-12-13-18(26)31-20-19(32-22(27)15(2)3)17(14-25)30-24(29)21(20)33-23(28)16(4)5/h15-17,19-21,24-25,29H,6-14H2,1-5H3/t17-,19-,20+,21-,24?/m1/s1
InChIKey
LJSYEIZIEREFSJ-QGZVAWBXSA-N
Compound name
[(3R,4S,5R,6R)-2-hydroxy-6-(hydroxymethyl)-3,5-bis(2-methylpropanoyloxy)oxan-4-yl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.2829 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.29018 215.2
[M+Na]+ 497.27212 214.9
[M-H]- 473.27562 214.3
[M+NH4]+ 492.31672 225.6
[M+K]+ 513.24606 216.1
[M+H-H2O]+ 457.28016 207.9
[M+HCOO]- 519.28110 229.0
[M+CH3COO]- 533.29675 236.6
[M+Na-2H]- 495.25757 205.6
[M]+ 474.28235 222.5
[M]- 474.28345 222.5
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.