CID 5283511

Pg(21:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C49H85O10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C49H85O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)59-47(45-58-60(54,55)57-43-46(51)42-50)44-56-48(52)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,46-47,50-51H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-45H2,1-2H3,(H,54,55)/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-/t46?,47-/m1/s1
InChIKey
KJYGVQSAXYKSFT-HZYPBSKJSA-N
Compound name
[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

864.588 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.59528 300.0
[M+Na]+ 887.57722 300.8
[M-H]- 863.58072 291.7
[M+NH4]+ 882.62182 306.4
[M+K]+ 903.55116 305.5
[M+H-H2O]+ 847.58526 289.3
[M+HCOO]- 909.58620 297.4
[M+CH3COO]- 923.60185 299.5
[M+Na-2H]- 885.56267 276.6
[M]+ 864.58745 299.1
[M]- 864.58855 299.1
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

patents stripe