CID 129627942

Methyl glucose laurate

Structural Information

Molecular Formula
C19H36O8
SMILES
CCCCCCCCCCC(C)C(=O)OC1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
InChI
InChI=1S/C19H36O8/c1-3-4-5-6-7-8-9-10-11-13(2)18(24)27-19(25)17(23)16(22)15(21)14(12-20)26-19/h13-17,20-23,25H,3-12H2,1-2H3/t13?,14-,15-,16+,17-,19?/m1/s1
InChIKey
ITUIAPJULLGLMI-HSPZGVKFSA-N
Compound name
[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyldodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

392.24103 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.248306 194.6
[M+Na]+ 415.230248 196.1
[M-H]- 391.233754 190.4
[M+NH4]+ 410.274853 203.4
[M+K]+ 431.204188 195.1
[M+H-H2O]+ 375.238290 189.3
[M+HCOO]- 437.239231 202.6
[M+CH3COO]- 451.254881 212.8
[M+Na-2H]- 413.215696 190.6
[M]+ 392.24048142 197.0
[M]- 392.24157858 197.0
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

No patent data available for this compound.