CID 162368357

Cbx3jzb2zh

Structural Information

Molecular Formula
C48H93NO9
SMILES
CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCC/C=C\CCCCCCCCC)O)O
InChI
InChI=1S/C48H93NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(56)49-40(39-57-48-46(55)45(54)44(53)43(38-50)58-48)41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h26,28,40-46,48,50-55H,3-25,27,29-39H2,1-2H3,(H,49,56)/b28-26-/t40-,41+,42+,43+,44+,45-,46+,48+/m0/s1
InChIKey
VBJOKYVODZNDKY-HYNNBOAQSA-N
Compound name
(2R)-2-hydroxy-N-[(Z,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]tetracosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

827.68506 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.69234 301.6
[M+Na]+ 850.67428 301.2
[M-H]- 826.67778 291.4
[M+NH4]+ 845.71888 297.4
[M+K]+ 866.64822 306.0
[M+H-H2O]+ 810.68232 297.7
[M+HCOO]- 872.68326 296.0
[M+CH3COO]- 886.69891 299.7
[M+Na-2H]- 848.65973 276.9
[M]+ 827.68451 294.9
[M]- 827.68561 294.9
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.