CID 52929628

Pa(o-20:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C43H77O7P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C43H77O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-48-40-42(41-49-51(45,46)47)50-43(44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,42H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-41H2,1-2H3,(H2,45,46,47)/b8-6-,14-12-,20-18-,26-24-,32-30-/t42-/m1/s1
InChIKey
ZEFXBOVEKWNXKV-RECDXKKPSA-N
Compound name
[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.5407 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.54798 276.0
[M+Na]+ 759.52992 278.2
[M-H]- 735.53342 263.8
[M+NH4]+ 754.57452 278.6
[M+K]+ 775.50386 280.6
[M+H-H2O]+ 719.53796 265.4
[M+HCOO]- 781.53890 280.9
[M+CH3COO]- 795.55455 282.3
[M+Na-2H]- 757.51537 254.6
[M]+ 736.54015 273.2
[M]- 736.54125 273.2
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.