PubChemLite - Pa(22:4(7z,10z,13z,16z)/20:2(11z,14z)) (C45H77O8P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O

InChI

InChI=1S/C45H77O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,27,29,43H,3-10,15-16,21,23,25-26,28,30-42H2,1-2H3,(H2,48,49,50)/b13-11-,14-12-,19-17-,20-18-,24-22-,29-27-/t43-/m1/s1

InChIKey

BGYXCLLBQRANJT-QIQDWKMHSA-N

Compound name

[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

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]+	777.54288	282.2
[M+Na]+	799.52482	285.2
[M-H]-	775.52832	273.0
[M+NH4]+	794.56942	287.8
[M+K]+	815.49876	287.9
[M+H-H2O]+	759.53286	272.2
[M+HCOO]-	821.53380	285.5
[M+CH3COO]-	835.54945	287.4
[M+Na-2H]-	797.51027	261.2
[M]+	776.53505	280.0
[M]-	776.53615	280.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.54288

282.2

[M+Na]+

799.52482

285.2

[M-H]-

775.52832

273.0

[M+NH4]+

794.56942

287.8

[M+K]+

815.49876

287.9

[M+H-H2O]+

759.53286

272.2

[M+HCOO]-

821.53380

285.5

[M+CH3COO]-

835.54945

287.4

[M+Na-2H]-

797.51027

261.2

[M]+

776.53505

280.0

[M]-

776.53615

280.0

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

Pa(22:4(7z,10z,13z,16z)/20:2(11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe