CID 52926965

Pg(21:0/22:2(13z,16z))

Structural Information

Molecular Formula
C49H93O10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C49H93O10P/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/h11,13,17,19,46-47,50-51H,3-10,12,14-16,18,20-45H2,1-2H3,(H,54,55)/b13-11-,19-17-/t46-,47+/m0/s1
InChIKey
IXOAOKYOBNKYMG-HVVBRKFQSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.65063 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.65791 308.1
[M+Na]+ 895.63985 306.4
[M-H]- 871.64335 296.3
[M+NH4]+ 890.68445 313.1
[M+K]+ 911.61379 313.0
[M+H-H2O]+ 855.64789 297.1
[M+HCOO]- 917.64883 302.0
[M+CH3COO]- 931.66448 303.8
[M+Na-2H]- 893.62530 282.5
[M]+ 872.65008 307.9
[M]- 872.65118 307.9
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.