CID 131801829

1-lignoceroyl-3-erucoyl-sn-glycerol

Structural Information

Molecular Formula
C49H94O5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C49H94O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(52)54-46-47(50)45-53-48(51)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,47,50H,3-17,19,21-46H2,1-2H3/b20-18-/t47-/m0/s1
InChIKey
WHBOSOFYNJRZKT-ANOXUIHHSA-N
Compound name
[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-hydroxypropyl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

762.71014 Da
Monoisotopic Mass

20.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.71742 297.0
[M+Na]+ 785.69936 299.9
[M-H]- 761.70286 278.7
[M+NH4]+ 780.74396 299.0
[M+K]+ 801.67330 306.3
[M+H-H2O]+ 745.70740 295.8
[M+HCOO]- 807.70834 294.7
[M+CH3COO]- 821.72399 294.7
[M+Na-2H]- 783.68481 275.8
[M]+ 762.70959 296.4
[M]- 762.71069 296.4
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.