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
3
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 269.5
[M+Na]+ 743.46222 273.3
[M-H]- 719.46572 261.9
[M+NH4]+ 738.50682 275.2
[M+K]+ 759.43616 274.3
[M+H-H2O]+ 703.47026 259.9
[M+HCOO]- 765.47120 274.3
[M+CH3COO]- 779.48685 276.6
[M+Na-2H]- 741.44767 250.1
[M]+ 720.47245 267.0
[M]- 720.47355 267.0
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.