CID 5771775

C18 sulfatide

Structural Information

Molecular Formula
C42H81NO11S
SMILES
CCCCCCCCCCCCCCCCCC(=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/C42H81NO11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-52-42-40(48)41(54-55(49,50)51)39(47)37(33-44)53-42/h29,31,35-37,39-42,44-45,47-48H,3-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/b31-29+/t35-,36+,37+,39-,40?,41?,42+/m0/s1
InChIKey
GQQZXRPXBDJABR-XMDONHODSA-N
Compound name
[(2R,3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

22
Patents

807.55304 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.56032 290.2
[M+Na]+ 830.54226 293.9
[M+NH4]+ 825.58686 290.1
[M+K]+ 846.51620 291.3
[M-H]- 806.54576 282.8
[M+Na-2H]- 828.52771 288.9
[M]+ 807.55249 289.0
[M]- 807.55359 289.0
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