CID 53479766

Gpetn(20:3n9/22:5n6)

Structural Information

Molecular Formula
C47H78NO8P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H78NO8P/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/h11,13,17-20,22,24-25,27-28,30-31,33-34,36,45H,3-10,12,14-16,21,23,26,29,32,35,37-44,48H2,1-2H3,(H,51,52)/b13-11-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t45-/m1/s1
InChIKey
BOWDLXDTEKIBBV-WSIIWYRLSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

815.5465 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.55378 287.5
[M+Na]+ 838.53572 293.3
[M-H]- 814.53922 281.5
[M+NH4]+ 833.58032 294.1
[M+K]+ 854.50966 294.5
[M+H-H2O]+ 798.54376 277.1
[M+HCOO]- 860.54470 290.7
[M+CH3COO]- 874.56035 297.3
[M+Na-2H]- 836.52117 267.0
[M]+ 815.54595 283.3
[M]- 815.54705 283.3
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.