CID 165415696

Pg(24:5(9z,12z,15z,18z,21z)/18:0)

Structural Information

Molecular Formula
C48H85O10P
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C48H85O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,45-46,49-50H,3-4,6,8-10,12,14-16,18,20,23,25,27-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,22-21-,26-24-/t45-,46+/m0/s1
InChIKey
QQRQWSKXUOOHKV-NCMYOHHHSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

852.588 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.59528 298.9
[M+Na]+ 875.57722 299.2
[M-H]- 851.58072 290.0
[M+NH4]+ 870.62182 304.9
[M+K]+ 891.55116 304.0
[M+H-H2O]+ 835.58526 288.2
[M+HCOO]- 897.58620 295.8
[M+CH3COO]- 911.60185 298.1
[M+Na-2H]- 873.56267 275.3
[M]+ 852.58745 298.0
[M]- 852.58855 298.0
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.