CID 10628915

[(2s)-1-hexadecanoyloxy-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (z)-octadec-9-enoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 285.2
[M+Na]+ 779.56435 286.2
[M-H]- 755.56785 275.6
[M+NH4]+ 774.60895 286.0
[M+K]+ 795.53829 288.6
[M+H-H2O]+ 739.57239 284.8
[M+HCOO]- 801.57333 290.3
[M+CH3COO]- 815.58898 285.0
[M+Na-2H]- 777.54980 263.6
[M]+ 756.57458 282.9
[M]- 756.57568 282.9
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.