CID 52931285

Galcer(d18:2/22:0)

Structural Information

Molecular Formula
C46H87NO8
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C(C([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O
InChI
InChI=1S/C46H87NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h8,10,33,35,39-41,43-46,48-49,51-53H,3-7,9,11-32,34,36-38H2,1-2H3,(H,47,50)/b10-8-,35-33+/t39-,40+,41+,43-,44?,45?,46+/m0/s1
InChIKey
BZVOAOVDSULRAB-LKQIPAPGSA-N
Compound name
N-[(2S,3R,4E,14Z)-3-hydroxy-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,14-dien-2-yl]docosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

781.6432 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.65048 293.0
[M+Na]+ 804.63242 294.5
[M-H]- 780.63592 282.8
[M+NH4]+ 799.67702 289.0
[M+K]+ 820.60636 297.5
[M+H-H2O]+ 764.64046 289.8
[M+HCOO]- 826.64140 293.2
[M+CH3COO]- 840.65705 292.9
[M+Na-2H]- 802.61787 269.8
[M]+ 781.64265 286.4
[M]- 781.64375 286.4
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.