CID 171120276

Glccer(d16:1(4e)(15me)/23:0(22me)(2oh)

Structural Information

Molecular Formula
C47H91NO9
SMILES
CC(C)CCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O
InChI
InChI=1S/C47H91NO9/c1-37(2)31-27-23-19-15-12-10-8-6-5-7-9-11-13-17-22-26-30-34-41(51)46(55)48-39(36-56-47-45(54)44(53)43(52)42(35-49)57-47)40(50)33-29-25-21-18-14-16-20-24-28-32-38(3)4/h29,33,37-45,47,49-54H,5-28,30-32,34-36H2,1-4H3,(H,48,55)/b33-29+/t39-,40+,41?,42+,43+,44-,45+,47+/m0/s1
InChIKey
ABFUOIJMRNKIRK-LANLTMMESA-N
Compound name
2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]-22-methyltricosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

813.6694 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.67668 295.9
[M+Na]+ 836.65862 296.5
[M-H]- 812.66212 288.9
[M+NH4]+ 831.70322 294.7
[M+K]+ 852.63256 302.1
[M+H-H2O]+ 796.66666 293.2
[M+HCOO]- 858.66760 285.8
[M+CH3COO]- 872.68325 298.8
[M+Na-2H]- 834.64407 273.0
[M]+ 813.66885 289.7
[M]- 813.66995 289.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.