CID 52926700

Pg(18:4(6z,9z,12z,15z)/17:2(9z,12z))

Structural Information

Molecular Formula
C41H69O10P
SMILES
CCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C41H69O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-40(44)48-36-39(37-50-52(46,47)49-35-38(43)34-42)51-41(45)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,22,24,38-39,42-43H,3-4,6,8-9,14-15,20-21,23,25-37H2,1-2H3,(H,46,47)/b7-5-,12-10-,13-11-,18-16-,19-17-,24-22-/t38-,39+/m0/s1
InChIKey
UDZKTHIEQNBIRE-GVVRJFDHSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

752.4628 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.47008 275.2
[M+Na]+ 775.45202 277.4
[M-H]- 751.45552 269.9
[M+NH4]+ 770.49662 281.7
[M+K]+ 791.42596 278.8
[M+H-H2O]+ 735.46006 265.2
[M+HCOO]- 797.46100 275.7
[M+CH3COO]- 811.47665 278.7
[M+Na-2H]- 773.43747 254.8
[M]+ 752.46225 273.1
[M]- 752.46335 273.1
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.