CID 5326972

Galactose grease

Structural Information

Molecular Formula
C16H30O8
SMILES
COC(=O)CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C16H30O8/c1-22-12(18)8-6-4-2-3-5-7-9-23-16-15(21)14(20)13(19)11(10-17)24-16/h11,13-17,19-21H,2-10H2,1H3/t11-,13+,14+,15-,16-/m1/s1
InChIKey
ZJZBQHWSENWEMY-DZQJYWQESA-N
Compound name
methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

16
Patents

350.19406 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.20134 182.1
[M+Na]+ 373.18328 184.6
[M-H]- 349.18678 179.6
[M+NH4]+ 368.22788 191.3
[M+K]+ 389.15722 183.9
[M+H-H2O]+ 333.19132 175.5
[M+HCOO]- 395.19226 193.7
[M+CH3COO]- 409.20791 205.5
[M+Na-2H]- 371.16873 179.6
[M]+ 350.19351 185.4
[M]- 350.19461 185.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe