CID 6475552

Schembl29526082

Structural Information

Molecular Formula
C44H74O12S
SMILES
CCCCCCCCCCCCCCCC(=O)OC(CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C44H74O12S/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(46)56-40(35-53-44-43(49)42(48)41(47)37(54-44)36-57(50,51)52)55-38(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,26,28,37,40-44,47-49H,3-4,6,8-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H,50,51,52)/b7-5-,13-11-,18-17-,22-20-,28-26-/t37-,40?,41-,42+,43-,44+/m1/s1
InChIKey
UWYUUTATFZTCJJ-BTWYUUBRSA-N
Compound name
[(2S,3S,4S,5R,6S)-6-[2-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

61
Patents

826.4901 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.49738 291.0
[M+Na]+ 849.47932 291.8
[M-H]- 825.48282 285.8
[M+NH4]+ 844.52392 295.5
[M+K]+ 865.45326 294.5
[M+H-H2O]+ 809.48736 288.7
[M+HCOO]- 871.48830 299.5
[M+CH3COO]- 885.50395 290.1
[M+Na-2H]- 847.46477 269.6
[M]+ 826.48955 291.8
[M]- 826.49065 291.8
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.