CID 52929426

Pa(22:6(4z,7z,10z,13z,16z,19z)/19:1(9z))

Structural Information

Molecular Formula
C44H73O8P
SMILES
CCCCCCCCC/C=C\CCCCCCCC(=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/C44H73O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49)52-44(46)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26,28,32,34,42H,3-4,6,8-10,12,14-16,18,21,25,27,29-31,33,35-41H2,1-2H3,(H2,47,48,49)/b7-5-,13-11-,19-17-,23-22-,24-20-,28-26-,34-32-/t42-/m1/s1
InChIKey
JJLXRTKFBLKUQK-PTGCGOGASA-N
Compound name
[(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

760.50433 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.51161 277.4
[M+Na]+ 783.49355 281.2
[M-H]- 759.49705 269.5
[M+NH4]+ 778.53815 283.4
[M+K]+ 799.46749 283.0
[M+H-H2O]+ 743.50159 267.5
[M+HCOO]- 805.50253 281.9
[M+CH3COO]- 819.51818 283.5
[M+Na-2H]- 781.47900 257.2
[M]+ 760.50378 274.9
[M]- 760.50488 274.9
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.