CID 52929038

Pa(18:4(6z,9z,12z,15z)/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C41H67O8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)O
InChI
InChI=1S/C41H67O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24-25,27,39H,3-5,7,9-10,15-16,20,23,26,28-38H2,1-2H3,(H2,44,45,46)/b8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,27-25-/t39-/m1/s1
InChIKey
VAIFDUMBLVALCZ-QRLVDYCISA-N
Compound name
[(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

718.45734 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.46462 267.8
[M+Na]+ 741.44656 272.2
[M-H]- 717.45006 261.1
[M+NH4]+ 736.49116 274.0
[M+K]+ 757.42050 272.8
[M+H-H2O]+ 701.45460 258.3
[M+HCOO]- 763.45554 273.5
[M+CH3COO]- 777.47119 275.4
[M+Na-2H]- 739.43201 248.9
[M]+ 718.45679 265.2
[M]- 718.45789 265.2
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.