CID 131822095

Pa(22:2(13z,16z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C47H79O8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C47H79O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,24,26,30,32,45H,3-5,7,9-10,15-16,21-23,25,27-29,31,33-44H2,1-2H3,(H2,50,51,52)/b8-6-,13-11-,14-12-,19-17-,20-18-,26-24-,32-30-/t45-/m1/s1
InChIKey
HAPANIGWMPWOLM-QESSHYABSA-N
Compound name
[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

802.5513 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.55858 288.7
[M+Na]+ 825.54052 291.4
[M+NH4]+ 820.58512 292.2
[M+K]+ 841.51446 292.8
[M-H]- 801.54402 278.8
[M+Na-2H]- 823.52597 287.4
[M]+ 802.55075 287.4
[M]- 802.55185 287.4
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.