CID 44593354

Chebi:90507

Structural Information

Molecular Formula
C43H80O10
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3/b18-17-/t36-,37-,40+,41+,42-,43-/m1/s1
InChIKey
JBZBYHKCRFIXBI-OTVPKONDSA-N
Compound name
[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

4
Patents

756.57513 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.58241 287.4
[M+Na]+ 779.56435 285.6
[M+NH4]+ 774.60895 285.5
[M+K]+ 795.53829 286.6
[M-H]- 755.56785 275.6
[M+Na-2H]- 777.54980 284.2
[M]+ 756.57458 283.8
[M]- 756.57568 283.8
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.