CID 52924643

Pe(20:4(5z,8z,11z,14z)/17:2(9z,12z))

Structural Information

Molecular Formula
C42H72NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C42H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h10-13,16-19,21,23,26,28,40H,3-9,14-15,20,22,24-25,27,29-39,43H2,1-2H3,(H,46,47)/b12-10-,13-11-,18-16-,19-17-,23-21-,28-26-/t40-/m1/s1
InChIKey
UWXLAKOYJQDSRD-ZJDBZRQYSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

749.4996 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.50688 275.3
[M+Na]+ 772.48882 280.8
[M-H]- 748.49232 269.5
[M+NH4]+ 767.53342 281.4
[M+K]+ 788.46276 280.9
[M+H-H2O]+ 732.49686 265.3
[M+HCOO]- 794.49780 278.7
[M+CH3COO]- 808.51345 286.3
[M+Na-2H]- 770.47427 255.7
[M]+ 749.49905 270.9
[M]- 749.50015 270.9
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.