CID 131822096

Pa(22:2(13z,16z)/24:0)

Structural Information

Molecular Formula
C49H93O8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)O
InChI
InChI=1S/C49H93O8P/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/h12,14,18,20,47H,3-11,13,15-17,19,21-46H2,1-2H3,(H2,52,53,54)/b14-12-,20-18-/t47-/m1/s1
InChIKey
XHNYVBGKTGAYLL-YVQAKMNISA-N
Compound name
[(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

840.6608 Da
Monoisotopic Mass

18.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.66808 302.3
[M+Na]+ 863.65002 302.2
[M-H]- 839.65352 288.3
[M+NH4]+ 858.69462 306.6
[M+K]+ 879.62396 308.5
[M+H-H2O]+ 823.65806 291.7
[M+HCOO]- 885.65900 300.6
[M+CH3COO]- 899.67465 302.4
[M+Na-2H]- 861.63547 277.7
[M]+ 840.66025 301.4
[M]- 840.66135 301.4
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.