CID 131821680

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

Structural Information

Molecular Formula
C51H82NO8P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C51H82NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3)4)60-51(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,25-28,31-34,49H,5-6,11-12,17-18,23-24,29-30,35-48H2,1-4H3,(H,55,56)/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-
InChIKey
AGKXLRNDDNFKHQ-ALKOQTPGSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]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

867.5778 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.58508 305.0
[M+Na]+ 890.56702 313.1
[M-H]- 866.57052 301.6
[M+NH4]+ 885.61162 317.3
[M+K]+ 906.54096 315.7
[M+H-H2O]+ 850.57506 296.6
[M+HCOO]- 912.57600 308.2
[M+CH3COO]- 926.59165 308.2
[M+Na-2H]- 888.55247 285.1
[M]+ 867.57725 303.5
[M]- 867.57835 303.5
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.