CID 131821191

Pe-nme2(18:2(9z,12z)/20:4(8z,11z,14z,17z))

Structural Information

Molecular Formula
C45H78NO8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C45H78NO8P/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3)4)41-51-44(47)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-21,23-24,26,43H,5-6,8,10-12,17-18,22,25,27-42H2,1-4H3,(H,49,50)/b9-7-,15-13-,16-14-,21-19-,23-20-,26-24-
InChIKey
KYMRFHLLCNDZMG-NGQJMHBFSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

791.5465 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.55378 292.5
[M+Na]+ 814.53572 299.1
[M-H]- 790.53922 288.0
[M+NH4]+ 809.58032 303.5
[M+K]+ 830.50966 301.2
[M+H-H2O]+ 774.54376 284.4
[M+HCOO]- 836.54470 294.6
[M+CH3COO]- 850.56035 297.3
[M+Na-2H]- 812.52117 272.9
[M]+ 791.54595 291.0
[M]- 791.54705 291.0
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.