PubChemLite - Pe-nme2(18:3(9z,12z,15z)/20:3(5z,8z,11z)) (C45H78NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C

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/h8,10,14,16,19-21,23-24,26,30,32,43H,5-7,9,11-13,15,17-18,22,25,27-29,31,33-42H2,1-4H3,(H,49,50)/b10-8-,16-14-,21-19-,23-20-,26-24-,32-30-

InChIKey

YHWHUBCVOGBOJA-OWZWJWHISA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (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]+	792.55378	292.4
[M+Na]+	814.53572	297.0
[M+NH4]+	809.58032	298.8
[M+K]+	830.50966	297.8
[M-H]-	790.53922	285.4
[M+Na-2H]-	812.52117	292.3
[M]+	791.54595	292.6
[M]-	791.54705	292.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

792.55378

292.4

[M+Na]+

814.53572

297.0

[M+NH4]+

809.58032

298.8

[M+K]+

830.50966

297.8

[M-H]-

790.53922

285.4

[M+Na-2H]-

812.52117

292.3

[M]+

791.54595

292.6

[M]-

791.54705

292.6

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

Pe-nme2(18:3(9z,12z,15z)/20:3(5z,8z,11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe