PubChemLite - Pa(22:2(13z,16z)/20:4(5z,8z,11z,14z)) (C45H77O8P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

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/h11-14,17-20,26,28,32,34,43H,3-10,15-16,21-25,27,29-31,33,35-42H2,1-2H3,(H2,48,49,50)/b13-11-,14-12-,19-17-,20-18-,28-26-,34-32-/t43-/m1/s1

InChIKey

BEYASKWHXUYTCH-RVZSCSSXSA-N

Compound name

[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (13Z,16Z)-docosa-13,16-dienoate

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	283.9
[M+Na]+	799.52482	286.4
[M+NH4]+	794.56942	287.5
[M+K]+	815.49876	287.6
[M-H]-	775.52832	273.9
[M+Na-2H]-	797.51027	282.9
[M]+	776.53505	282.5
[M]-	776.53615	282.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.54288

283.9

[M+Na]+

799.52482

286.4

[M+NH4]+

794.56942

287.5

[M+K]+

815.49876

287.6

[M-H]-

775.52832

273.9

[M+Na-2H]-

797.51027

282.9

[M]+

776.53505

282.5

[M]-

776.53615

282.5

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

Pa(22:2(13z,16z)/20:4(5z,8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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