CID 50898454

Chembl1269238

Structural Information

Molecular Formula
C40H76O12S
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)CCCCCCCCCCCCCCC
InChI
InChI=1S/C40H76O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(41)51-36(31-49-40-39(45)38(44)37(43)33(50-40)32-53(46,47)48)52-35(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-40,43-45H,3-32H2,1-2H3,(H,46,47,48)/t33-,37-,38+,39-,40+/m1/s1
InChIKey
LNQBWWYLOAGHEB-UOPBCYHXSA-N
Compound name
[(2S,3S,4S,5R,6S)-6-[2,2-di(hexadecanoyloxy)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

103
References

1
Patents

780.50574 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.51302 287.8
[M+Na]+ 803.49496 286.3
[M-H]- 779.49846 279.9
[M+NH4]+ 798.53956 290.7
[M+K]+ 819.46890 289.7
[M+H-H2O]+ 763.50300 285.6
[M+HCOO]- 825.50394 293.6
[M+CH3COO]- 839.51959 284.4
[M+Na-2H]- 801.48041 265.4
[M]+ 780.50519 289.2
[M]- 780.50629 289.2
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.