CID 122706410

2'-stearoyl-trehalose-2 sulfate

Structural Information

Molecular Formula
C30H56O15S
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O)O
InChI
InChI=1S/C30H56O15S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(33)43-27-25(36)23(34)20(18-31)41-29(27)44-30-28(45-46(38,39)40)26(37)24(35)21(19-32)42-30/h20-21,23-32,34-37H,2-19H2,1H3,(H,38,39,40)/t20-,21-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1
InChIKey
FJSYDIDIVMGPGY-VEFFTAHGSA-N
Compound name
[(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

688.334 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.34128 260.1
[M+Na]+ 711.32322 260.1
[M+NH4]+ 706.36782 256.1
[M+K]+ 727.29716 255.6
[M-H]- 687.32672 254.8
[M+Na-2H]- 709.30867 266.8
[M]+ 688.33345 258.0
[M]- 688.33455 258.0
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.