CID 52929438

Pa(22:6(4z,7z,10z,13z,16z,19z)/16:0)

Structural Information

Molecular Formula
C41H69O8P
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)O
InChI
InChI=1S/C41H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24-25,29,31,39H,3-4,6,8-10,12,14-16,19,22-23,26-28,30,32-38H2,1-2H3,(H2,44,45,46)/b7-5-,13-11-,18-17-,21-20-,25-24-,31-29-/t39-/m1/s1
InChIKey
GCSQIGKHFXAUNT-XQFVAPHASA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

720.473 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.48028 270.3
[M+Na]+ 743.46222 273.2
[M+NH4]+ 738.50682 274.0
[M+K]+ 759.43616 273.6
[M-H]- 719.46572 261.6
[M+Na-2H]- 741.44767 270.6
[M]+ 720.47245 269.1
[M]- 720.47355 269.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.