CID 131822097

Chebi:185093

Structural Information

Molecular Formula
C49H91O8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)O
InChI
InChI=1S/C49H91O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(51)57-47(46-56-58(52,53)54)45-55-48(50)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,47H,3-11,13,15-16,21-46H2,1-2H3,(H2,52,53,54)/b14-12-,19-17-,20-18-/t47-/m1/s1
InChIKey
OZDSINYEWRGYNE-DIBSRUJTSA-N
Compound name
[(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

838.64514 Da
Monoisotopic Mass

18.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.65242 302.8
[M+Na]+ 861.63436 303.5
[M+NH4]+ 856.67896 306.4
[M+K]+ 877.60830 305.9
[M-H]- 837.63786 289.2
[M+Na-2H]- 859.61981 299.3
[M]+ 838.64459 300.2
[M]- 838.64569 300.2
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.