CID 53479763

Gpetn(20:3n9/22:1n9)

Structural Information

Molecular Formula
C47H86NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)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/h17-20,25,27,31,33,45H,3-16,21-24,26,28-30,32,34-44,48H2,1-2H3,(H,51,52)/b19-17-,20-18-,27-25-,33-31-/t45-/m1/s1
InChIKey
CVFPDQMGCKGCPE-DAAUVCJTSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
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 295.4
[M+Na]+ 846.59835 299.3
[M+NH4]+ 841.64295 300.0
[M+K]+ 862.57229 300.7
[M-H]- 822.60185 285.5
[M+Na-2H]- 844.58380 293.9
[M]+ 823.60858 294.4
[M]- 823.60968 294.4
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.