PubChemLite - Pc(20:4(8z,11z,14z,17z)/18:2(9z,12z)) (C46H81NO8P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-26,44H,6-7,9,11-13,18-19,23,27-43H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,24-21-,26-25-/t44-/m1/s1

InChIKey

CEJUIQBITPKHHY-OWEZASBCSA-O

Compound name

2-[hydroxy-[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

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]+	807.57728	288.1
[M+Na]+	829.55922	291.0
[M+NH4]+	824.60382	265.5
[M+K]+	845.53316	298.1
[M-H]-	805.56272	251.0
[M+Na-2H]-	827.54467	276.1
[M]+	806.56945	288.6
[M]-	806.57055	288.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

807.57728

288.1

[M+Na]+

829.55922

291.0

[M+NH4]+

824.60382

265.5

[M+K]+

845.53316

298.1

[M-H]-

805.56272

251.0

[M+Na-2H]-

827.54467

276.1

[M]+

806.56945

288.6

[M]-

806.57055

288.6

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

Pc(20:4(8z,11z,14z,17z)/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe