CID 155937543

Msu_sol_00107

Structural Information

Molecular Formula
C24H42O9
SMILES
CC(C)CCCCCCC(=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/c1-14(2)11-9-7-8-10-12-18(26)31-20-19(32-22(27)15(3)4)17(13-25)30-24(29)21(20)33-23(28)16(5)6/h14-17,19-21,24-25,29H,7-13H2,1-6H3/t17-,19-,20+,21-,24?/m1/s1
InChIKey
YTHLWGABNVZNEQ-QGZVAWBXSA-N
Compound name
[(3R,4S,5R,6R)-2-hydroxy-6-(hydroxymethyl)-3,5-bis(2-methylpropanoyloxy)oxan-4-yl] 8-methylnonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.2829 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.29018 214.4
[M+Na]+ 497.27212 214.0
[M-H]- 473.27562 218.9
[M+NH4]+ 492.31672 226.7
[M+K]+ 513.24606 215.8
[M+H-H2O]+ 457.28016 207.5
[M+HCOO]- 519.28110 226.1
[M+CH3COO]- 533.29675 237.6
[M+Na-2H]- 495.25757 203.8
[M]+ 474.28235 217.2
[M]- 474.28345 217.2
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.