CID 131821513

Pe-nme2(20:5(5z,8z,11z,14z,17z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C49H78NO8P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C49H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3)4)45-55-48(51)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,24,26-27,29-30,32-33,35,47H,5-6,11-12,17-18,23,25,28,31,34,36-46H2,1-4H3,(H,53,54)/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-,26-24-,29-27-,32-30-,35-33-
InChIKey
SEQFPSLZHOMHPI-OUVLPTIZSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (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

839.5465 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.55378 297.8
[M+Na]+ 862.53572 303.9
[M+NH4]+ 857.58032 304.2
[M+K]+ 878.50966 304.8
[M-H]- 838.53922 292.7
[M+Na-2H]- 860.52117 298.1
[M]+ 839.54595 298.9
[M]- 839.54705 298.9
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.