CID 24779583

C20 sulfatide

Structural Information

Molecular Formula
C44H85NO11S
SMILES
CCCCCCCCCCCCCCCCCCCC(=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/C44H85NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-54-44-42(50)43(56-57(51,52)53)41(49)39(35-46)55-44/h31,33,37-39,41-44,46-47,49-50H,3-30,32,34-36H2,1-2H3,(H,45,48)(H,51,52,53)/b33-31+/t37-,38+,39+,41-,42?,43?,44+/m0/s1
InChIKey
AURCBSWGPREGRQ-VGNRXBDKSA-N
Compound name
[(2R,5S,6R)-3,5-dihydroxy-2-[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

835.58435 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.59163 296.2
[M+Na]+ 858.57357 299.7
[M+NH4]+ 853.61817 296.1
[M+K]+ 874.54751 297.5
[M-H]- 834.57707 288.2
[M+Na-2H]- 856.55902 294.3
[M]+ 835.58380 294.8
[M]- 835.58490 294.8
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