CID 131821664

Pe-nme2(22:5(7z,10z,13z,16z,19z)/18:2(9z,12z))

Structural Information

Molecular Formula
C47H80NO8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C47H80NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3)4)56-47(50)40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-21,23-25,27,29,45H,5-6,8,10-12,17-18,22,26,28,30-44H2,1-4H3,(H,51,52)/b9-7-,15-13-,16-14-,21-19-,24-23-,25-20-,29-27-
InChIKey
MJCLFFXLBDKZPF-DGEVEUKOSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

817.56213 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.56941 297.1
[M+Na]+ 840.55135 302.0
[M+NH4]+ 835.59595 303.5
[M+K]+ 856.52529 303.0
[M-H]- 816.55485 290.3
[M+Na-2H]- 838.53680 296.8
[M]+ 817.56158 297.5
[M]- 817.56268 297.5
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.