PubChemLite - Pe-nme2(22:5(4z,7z,10z,13z,16z)/15:0) (C44H78NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C44H78NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3)4)53-44(47)37-35-33-31-29-26-18-16-14-12-10-8-6-2/h13,15,19-20,22-23,25,27,30,32,42H,5-12,14,16-18,21,24,26,28-29,31,33-41H2,1-4H3,(H,48,49)/b15-13-,20-19-,23-22-,27-25-,32-30-

InChIKey

PKACQPQRZSJXAW-TXJSBHQDSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-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]+	780.55378	291.0
[M+Na]+	802.53572	297.2
[M-H]-	778.53922	286.0
[M+NH4]+	797.58032	301.6
[M+K]+	818.50966	299.3
[M+H-H2O]+	762.54376	282.9
[M+HCOO]-	824.54470	292.6
[M+CH3COO]-	838.56035	295.9
[M+Na-2H]-	800.52117	271.2
[M]+	779.54595	289.5
[M]-	779.54705	289.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

780.55378

291.0

[M+Na]+

802.53572

297.2

[M-H]-

778.53922

286.0

[M+NH4]+

797.58032

301.6

[M+K]+

818.50966

299.3

[M+H-H2O]+

762.54376

282.9

[M+HCOO]-

824.54470

292.6

[M+CH3COO]-

838.56035

295.9

[M+Na-2H]-

800.52117

271.2

[M]+

779.54595

289.5

[M]-

779.54705

289.5

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

Pe-nme2(22:5(4z,7z,10z,13z,16z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe