PubChemLite - Pe-nme2(20:3(5z,8z,11z)/20:3(5z,8z,11z)) (C47H82NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C47H82NO8P/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/h19-22,25-28,31-34,45H,5-18,23-24,29-30,35-44H2,1-4H3,(H,51,52)/b21-19-,22-20-,27-25-,28-26-,33-31-,34-32-

InChIKey

MFYKXMDVICBLCK-XNNLKNAMSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	820.58508	298.7
[M+Na]+	842.56702	305.0
[M-H]-	818.57052	293.4
[M+NH4]+	837.61162	309.6
[M+K]+	858.54096	307.9
[M+H-H2O]+	802.57506	290.4
[M+HCOO]-	864.57600	300.0
[M+CH3COO]-	878.59165	302.5
[M+Na-2H]-	840.55247	278.3
[M]+	819.57725	297.4
[M]-	819.57835	297.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

820.58508

298.7

[M+Na]+

842.56702

305.0

[M-H]-

818.57052

293.4

[M+NH4]+

837.61162

309.6

[M+K]+

858.54096

307.9

[M+H-H2O]+

802.57506

290.4

[M+HCOO]-

864.57600

300.0

[M+CH3COO]-

878.59165

302.5

[M+Na-2H]-

840.55247

278.3

[M]+

819.57725

297.4

[M]-

819.57835

297.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pe-nme2(20:3(5z,8z,11z)/20:3(5z,8z,11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe