CID 131822216

Pa(24:1(15z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C49H83O8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C49H83O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54)57-49(51)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,28,32,34,38,40,47H,3-5,7,9-11,13,15-16,21-24,26-27,29-31,33,35-37,39,41-46H2,1-2H3,(H2,52,53,54)/b8-6-,14-12-,19-17-,20-18-,28-25-,34-32-,40-38-/t47-/m1/s1
InChIKey
HFCFNYMSLZQZAC-SLMRVTJTSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

830.5826 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.58988 292.8
[M+Na]+ 853.57182 295.8
[M-H]- 829.57532 283.0
[M+NH4]+ 848.61642 298.7
[M+K]+ 869.54576 299.7
[M+H-H2O]+ 813.57986 282.5
[M+HCOO]- 875.58080 295.4
[M+CH3COO]- 889.59645 296.8
[M+Na-2H]- 851.55727 270.8
[M]+ 830.58205 290.9
[M]- 830.58315 290.9
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.