PubChemLite - Pe(22:6(4z,7z,10z,13z,16z,19z)/18:1(9z)) (C45H76NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN

InChI

InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,25,27,31,33,43H,3-4,6,8-10,12,14-16,20,24,26,28-30,32,34-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,23-18-,27-25-,33-31-/t43-/m1/s1

InChIKey

FXGOEHDEIHUMCP-XNGCGXPYSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	790.53818	283.0
[M+Na]+	812.52012	288.6
[M-H]-	788.52362	276.9
[M+NH4]+	807.56472	289.3
[M+K]+	828.49406	289.4
[M+H-H2O]+	772.52816	272.7
[M+HCOO]-	834.52910	286.1
[M+CH3COO]-	848.54475	293.2
[M+Na-2H]-	810.50557	262.7
[M]+	789.53035	278.7
[M]-	789.53145	278.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

790.53818

283.0

[M+Na]+

812.52012

288.6

[M-H]-

788.52362

276.9

[M+NH4]+

807.56472

289.3

[M+K]+

828.49406

289.4

[M+H-H2O]+

772.52816

272.7

[M+HCOO]-

834.52910

286.1

[M+CH3COO]-

848.54475

293.2

[M+Na-2H]-

810.50557

262.7

[M]+

789.53035

278.7

[M]-

789.53145

278.7

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

Pe(22:6(4z,7z,10z,13z,16z,19z)/18:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe