CID 131801831

Chebi:185109

Structural Information

Molecular Formula
C46H86O5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCCC)O
InChI
InChI=1S/C46H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-46(49)51-43-44(47)42-50-45(48)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h14,16,20,26,44,47H,3-13,15,17-19,21-25,27-43H2,1-2H3/b16-14-,26-20-/t44-/m0/s1
InChIKey
KTCAUOLRLFGKCM-DBJZFJNYSA-N
Compound name
[(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

718.6475 Da
Monoisotopic Mass

18.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.65478 285.2
[M+Na]+ 741.63672 289.2
[M-H]- 717.64022 268.8
[M+NH4]+ 736.68132 287.5
[M+K]+ 757.61066 293.9
[M+H-H2O]+ 701.64476 284.3
[M+HCOO]- 763.64570 284.8
[M+CH3COO]- 777.66135 285.8
[M+Na-2H]- 739.62217 265.6
[M]+ 718.64695 284.3
[M]- 718.64805 284.3
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.