CID 52924630

Pe(20:3(8z,11z,14z)/22:1(11z))

Structural Information

Molecular Formula
C47H86NO8P
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C47H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20-22,25,27,45H,3-11,13,15-17,19,23-24,26,28-44,48H2,1-2H3,(H,51,52)/b14-12-,20-18-,22-21-,27-25-/t45-/m1/s1
InChIKey
WFFAXVYCCVNPDV-UQMOWIJSSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

823.60913 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.61641 294.5
[M+Na]+ 846.59835 297.9
[M-H]- 822.60185 285.1
[M+NH4]+ 841.64295 299.8
[M+K]+ 862.57229 301.0
[M+H-H2O]+ 806.60639 283.9
[M+HCOO]- 868.60733 294.3
[M+CH3COO]- 882.62298 301.9
[M+Na-2H]- 844.58380 272.0
[M]+ 823.60858 291.1
[M]- 823.60968 291.1
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.