Pc(18:3(6z,9z,12z)/24:1(15z)) (C50H93NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=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/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h15,17,20-22,28,32,34,48H,6-14,16,18-19,23-27,29-31,33,35-47H2,1-5H3/p+1/b17-15-,22-20-,28-21-,34-32-/t48-/m1/s1

InChIKey

LQQRQYIGEYFSIG-UWESVXFQSA-O

Compound name

2-[hydroxy-[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-tetracos-15-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]+	867.671176	305.8
[M+Na]+	889.653118	307.9
[M-H]-	865.656624	299.0
[M+NH4]+	884.697723	314.9
[M+K]+	905.627058	312.6
[M+H-H2O]+	849.661160	290.3
[M+HCOO]-	911.662101	310.3
[M+CH3COO]-	925.677751	304.2
[M+Na-2H]-	887.638566	283.1
[M]+	866.66335142	304.4
[M]-	866.66444858	304.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

867.671176

305.8

[M+Na]+

889.653118

307.9

[M-H]-

865.656624

299.0

[M+NH4]+

884.697723

314.9

[M+K]+

905.627058

312.6

[M+H-H2O]+

849.661160

290.3

[M+HCOO]-

911.662101

310.3

[M+CH3COO]-

925.677751

304.2

[M+Na-2H]-

887.638566

283.1

[M]+

866.66335142

304.4

[M]-

866.66444858

304.4

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)/24:1(15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe