CID 171120275

Glccer(d16:1(4e)(15me)/22:0(21me)(2oh)

Structural Information

Molecular Formula
C46H89NO9
SMILES
CC(C)CCCCCCCCCCCCCCCCCCC(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/C46H89NO9/c1-36(2)30-26-22-18-14-11-9-7-5-6-8-10-12-16-21-25-29-33-40(50)45(54)47-38(35-55-46-44(53)43(52)42(51)41(34-48)56-46)39(49)32-28-24-20-17-13-15-19-23-27-31-37(3)4/h28,32,36-44,46,48-53H,5-27,29-31,33-35H2,1-4H3,(H,47,54)/b32-28+/t38-,39+,40?,41+,42+,43-,44+,46+/m0/s1
InChIKey
CIOHXBIRIZQRMR-LLNLQJKLSA-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]-21-methyldocosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

799.65375 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.66103 292.9
[M+Na]+ 822.64297 293.7
[M-H]- 798.64647 286.2
[M+NH4]+ 817.68757 291.7
[M+K]+ 838.61691 298.8
[M+H-H2O]+ 782.65101 290.2
[M+HCOO]- 844.65195 283.2
[M+CH3COO]- 858.66760 296.2
[M+Na-2H]- 820.62842 270.3
[M]+ 799.65320 286.5
[M]- 799.65430 286.5
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.