CID 52926880

Pg(20:3(8z,11z,14z)/22:0)

Structural Information

Molecular Formula
C48H89O10P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C48H89O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,45-46,49-50H,3-11,13,15-17,19,21-24,26,28-44H2,1-2H3,(H,53,54)/b14-12-,20-18-,27-25-/t45-,46+/m0/s1
InChIKey
IXEDIJXJHFDZOH-BDVMSEAASA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

856.6193 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.62658 302.9
[M+Na]+ 879.60852 302.0
[M-H]- 855.61202 292.4
[M+NH4]+ 874.65312 308.3
[M+K]+ 895.58246 307.7
[M+H-H2O]+ 839.61656 292.0
[M+HCOO]- 901.61750 298.1
[M+CH3COO]- 915.63315 300.2
[M+Na-2H]- 877.59397 278.2
[M]+ 856.61875 302.4
[M]- 856.61985 302.4
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.