CID 52924796

Pe(22:2(13z,16z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C47H80NO8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C47H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,26,28,32,34,45H,3-5,7,9-10,15-16,21-25,27,29-31,33,35-44,48H2,1-2H3,(H,51,52)/b8-6-,13-11-,14-12-,19-17-,20-18-,28-26-,34-32-/t45-/m1/s1
InChIKey
CLBSXMZJHNIQGE-ZZGXZYAFSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

817.56213 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.56941 289.5
[M+Na]+ 840.55135 294.8
[M+NH4]+ 835.59595 294.2
[M+K]+ 856.52529 295.8
[M-H]- 816.55485 282.0
[M+Na-2H]- 838.53680 289.3
[M]+ 817.56158 289.4
[M]- 817.56268 289.4
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.