CID 24779578

Sulfatide (d18:1/16:0)

Structural Information

Molecular Formula
C40H77NO11S
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C(C([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C40H77NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-50-40-38(46)39(52-53(47,48)49)37(45)35(31-42)51-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-46H,3-26,28,30-32H2,1-2H3,(H,41,44)(H,47,48,49)/b29-27+/t33-,34+,35+,37-,38?,39?,40+/m0/s1
InChIKey
CJGVDSGIQZDLDO-BMYWYRRPSA-N
Compound name
[(2R,5S,6R)-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

21
Patents

779.5217 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.52898 285.1
[M+Na]+ 802.51092 284.0
[M-H]- 778.51442 278.1
[M+NH4]+ 797.55552 284.0
[M+K]+ 818.48486 286.7
[M+H-H2O]+ 762.51896 280.6
[M+HCOO]- 824.51990 287.2
[M+CH3COO]- 838.53555 286.4
[M+Na-2H]- 800.49637 262.3
[M]+ 779.52115 282.3
[M]- 779.52225 282.3
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.