CID 131801830

1-lignoceroyl-3-nervonoyl-sn-glycerol

Structural Information

Molecular Formula
C51H98O5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C51H98O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50(53)55-47-49(52)48-56-51(54)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,49,52H,3-16,18,20-48H2,1-2H3/b19-17-/t49-/m0/s1
InChIKey
UNRSUOBFZUOHQL-GBCBJHACSA-N
Compound name
[(2R)-2-hydroxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

790.74146 Da
Monoisotopic Mass

21.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.74874 303.2
[M+Na]+ 813.73068 305.8
[M-H]- 789.73418 284.2
[M+NH4]+ 808.77528 305.2
[M+K]+ 829.70462 313.1
[M+H-H2O]+ 773.73872 301.8
[M+HCOO]- 835.73966 300.2
[M+CH3COO]- 849.75531 299.9
[M+Na-2H]- 811.71613 281.2
[M]+ 790.74091 302.7
[M]- 790.74201 302.7
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.