CID 101560606

Chebi:232732

Structural Information

Molecular Formula
C25H48O11S
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)O
InChI
InChI=1S/C25H48O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(27)34-16-19(26)17-35-25-24(30)23(29)22(28)20(36-25)18-37(31,32)33/h19-20,22-26,28-30H,2-18H2,1H3,(H,31,32,33)/t19-,20-,22-,23+,24-,25+/m1/s1
InChIKey
PVPLOFLVMFDWJG-BIKTWNJESA-N
Compound name
[(2S,3S,4S,5R,6S)-6-[(2S)-3-hexadecanoyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

556.29175 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.29903 232.3
[M+Na]+ 579.28097 231.8
[M-H]- 555.28447 226.6
[M+NH4]+ 574.32557 230.7
[M+K]+ 595.25491 229.3
[M+H-H2O]+ 539.28901 219.8
[M+HCOO]- 601.28995 244.3
[M+CH3COO]- 615.30560 240.3
[M+Na-2H]- 577.26642 221.1
[M]+ 556.29120 231.2
[M]- 556.29230 231.2
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.