CID 24779582

C22 sulfatide

Structural Information

Molecular Formula
C46H89NO11S
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=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/C46H89NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)38-56-46-44(52)45(58-59(53,54)55)43(51)41(37-48)57-46/h33,35,39-41,43-46,48-49,51-52H,3-32,34,36-38H2,1-2H3,(H,47,50)(H,53,54,55)/b35-33+/t39-,40+,41+,43-,44?,45?,46+/m0/s1
InChIKey
UAKYQMHTPLVMJD-GJOJTGTQSA-N
Compound name
[(2R,5S,6R)-2-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6
Patents

863.61566 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.62294 304.1
[M+Na]+ 886.60488 302.1
[M-H]- 862.60838 295.0
[M+NH4]+ 881.64948 303.0
[M+K]+ 902.57882 307.2
[M+H-H2O]+ 846.61292 299.0
[M+HCOO]- 908.61386 303.9
[M+CH3COO]- 922.62951 301.8
[M+Na-2H]- 884.59033 279.0
[M]+ 863.61511 302.1
[M]- 863.61621 302.1
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

patents stripe