CID 24779578

Refchem:1098498

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

22
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

patents stripe