CID 131821448

Pe-nme2(20:4(5z,8z,11z,14z)/20:4(8z,11z,14z,17z))

Structural Information

Molecular Formula
C47H78NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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/C47H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3)4)56-47(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h8,10,13-16,19-22,25-28,31,33,45H,5-7,9,11-12,17-18,23-24,29-30,32,34-44H2,1-4H3,(H,51,52)/b10-8-,15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-
InChIKey
FSBBZVKHGNNBSE-CQHFWXATSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

815.5465 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.55378 295.7
[M+Na]+ 838.53572 303.2
[M-H]- 814.53922 292.1
[M+NH4]+ 833.58032 307.3
[M+K]+ 854.50966 305.2
[M+H-H2O]+ 798.54376 287.5
[M+HCOO]- 860.54470 298.7
[M+CH3COO]- 874.56035 300.2
[M+Na-2H]- 836.52117 276.3
[M]+ 815.54595 294.0
[M]- 815.54705 294.0
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.