CID 162860966

[(2s,3s,4s,5r,6s)-6-[(2s)-3-hexadecanoyloxy-2-tetradecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

Structural Information

Molecular Formula
C39H74O12S
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C39H74O12S/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(40)48-29-32(50-35(41)28-26-24-22-20-17-14-12-10-8-6-4-2)30-49-39-38(44)37(43)36(42)33(51-39)31-52(45,46)47/h32-33,36-39,42-44H,3-31H2,1-2H3,(H,45,46,47)/t32-,33-,36-,37+,38-,39+/m1/s1
InChIKey
GQKFRHKBEFDUTG-MRZVKHCOSA-N
Compound name
[(2S,3S,4S,5R,6S)-6-[(2S)-3-hexadecanoyloxy-2-tetradecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

766.4901 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.49738 284.5
[M+Na]+ 789.47932 283.1
[M-H]- 765.48282 276.9
[M+NH4]+ 784.52392 287.4
[M+K]+ 805.45326 286.1
[M+H-H2O]+ 749.48736 282.3
[M+HCOO]- 811.48830 290.7
[M+CH3COO]- 825.50395 281.8
[M+Na-2H]- 787.46477 262.5
[M]+ 766.48955 285.7
[M]- 766.49065 285.7
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.