PubChemLite - Pc(18:3(6z,9z,12z)/18:1(11z)) (C44H81NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,26,28,42H,6-13,15,18,21,23-25,27,29-41H2,1-5H3/p+1/b16-14-,19-17-,22-20-,28-26-/t42-/m1/s1

InChIKey

FSIVQVROUQUYAU-ODKKILQESA-O

Compound name

2-[hydroxy-[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]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]+	783.57728	286.1
[M+Na]+	805.55922	288.8
[M+NH4]+	800.60382	263.1
[M+K]+	821.53316	295.1
[M-H]-	781.56272	280.7
[M+Na-2H]-	803.54467	274.1
[M]+	782.56945	286.4
[M]-	782.57055	286.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

783.57728

286.1

[M+Na]+

805.55922

288.8

[M+NH4]+

800.60382

263.1

[M+K]+

821.53316

295.1

[M-H]-

781.56272

280.7

[M+Na-2H]-

803.54467

274.1

[M]+

782.56945

286.4

[M]-

782.57055

286.4

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

Pc(18:3(6z,9z,12z)/18:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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