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

literature stripe

Patent stripe

patents stripe