CID 131801808

1-behenoyl-3-nervonoyl-sn-glycerol

Structural Information

Molecular Formula
C49H94O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC/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/h17,19,47,50H,3-16,18,20-46H2,1-2H3/b19-17-/t47-/m1/s1
InChIKey
LLNSZMUEPWVURD-YMTWRDBNSA-N
Compound name
[(2R)-3-docosanoyloxy-2-hydroxypropyl] (Z)-tetracos-15-enoate
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 299.6
[M+Na]+ 785.69936 299.3
[M+NH4]+ 780.74396 299.9
[M+K]+ 801.67330 301.5
[M-H]- 761.70286 281.3
[M+Na-2H]- 783.68481 294.6
[M]+ 762.70959 295.1
[M]- 762.71069 295.1
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.