PubChemLite - Pe-nme2(18:3(6z,9z,12z)/20:5(5z,8z,11z,14z,17z)) (C45H74NO8P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C45H74NO8P/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/h7,9,13-16,19-21,23-24,26-27,29-30,32,43H,5-6,8,10-12,17-18,22,25,28,31,33-42H2,1-4H3,(H,49,50)/b9-7-,15-13-,16-14-,21-19-,23-20-,26-24-,29-27-,32-30-

InChIKey

MHNOZMFDSZTUOK-PZAGMXGXSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	788.52248	289.6
[M+Na]+	810.50442	297.4
[M-H]-	786.50792	286.7
[M+NH4]+	805.54902	301.2
[M+K]+	826.47836	298.5
[M+H-H2O]+	770.51246	281.6
[M+HCOO]-	832.51340	293.3
[M+CH3COO]-	846.52905	294.9
[M+Na-2H]-	808.48987	270.9
[M]+	787.51465	287.6
[M]-	787.51575	287.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

788.52248

289.6

[M+Na]+

810.50442

297.4

[M-H]-

786.50792

286.7

[M+NH4]+

805.54902

301.2

[M+K]+

826.47836

298.5

[M+H-H2O]+

770.51246

281.6

[M+HCOO]-

832.51340

293.3

[M+CH3COO]-

846.52905

294.9

[M+Na-2H]-

808.48987

270.9

[M]+

787.51465

287.6

[M]-

787.51575

287.6

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(6z,9z,12z)/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe