CID 6473795

16:1,16:0 sulfoglycolipid

Structural Information

Molecular Formula
C41H76O12S
SMILES
CCCCCCCCCCCCCCCC(=O)OC(CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)COC(=O)CCCCC/C=C/CCCCCCCC
InChI
InChI=1S/C41H76O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,34-35,38-41,44-46H,3-16,18,20-33H2,1-2H3,(H,47,48,49)/b19-17+/t34?,35-,38-,39+,40-,41+/m1/s1
InChIKey
HOHLFHYMIGURNV-CLLMCTHRSA-N
Compound name
[(2S,3S,4S,5R,6S)-6-[2-hexadecanoyloxy-3-[(E)-hexadec-7-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

792.50574 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.51302 289.0
[M+Na]+ 815.49496 287.9
[M-H]- 791.49846 281.5
[M+NH4]+ 810.53956 292.2
[M+K]+ 831.46890 291.2
[M+H-H2O]+ 775.50300 286.7
[M+HCOO]- 837.50394 295.2
[M+CH3COO]- 851.51959 286.1
[M+Na-2H]- 813.48041 266.7
[M]+ 792.50519 290.2
[M]- 792.50629 290.2
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.