CID 53479780

Gpetn(20:3n6/22:5n3)

Structural Information

Molecular Formula
C47H78NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
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/h5,7,11-14,17-20,22,24-25,27-28,30,45H,3-4,6,8-10,15-16,21,23,26,29,31-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-/t45-/m1/s1
InChIKey
HKJKZOPWEUWLBC-KHGRYOFWSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

815.5465 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.55378 287.6
[M+Na]+ 838.53572 293.3
[M+NH4]+ 833.58032 292.2
[M+K]+ 854.50966 294.2
[M-H]- 814.53922 280.8
[M+Na-2H]- 836.52117 287.8
[M]+ 815.54595 287.7
[M]- 815.54705 287.7
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.