PubChemLite - Pc(o-20:0/20:4(8z,11z,14z,17z)) (C48H91NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C48H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,47H,6-8,10,12-14,16,18-20,22,24-26,28,30-46H2,1-5H3/p+1/b11-9-,17-15-,23-21-,29-27-/t47-/m1/s1

InChIKey

OLIVPBCNAWZCSA-MPYQETJCSA-O

Compound name

2-[hydroxy-[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-icosoxypropoxy]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]+	825.66058	300.0
[M+Na]+	847.64252	301.8
[M-H]-	823.64602	290.9
[M+NH4]+	842.68712	306.4
[M+K]+	863.61646	305.7
[M+H-H2O]+	807.65056	283.8
[M+HCOO]-	869.65150	307.1
[M+CH3COO]-	883.66715	298.7
[M+Na-2H]-	845.62797	277.1
[M]+	824.65275	297.5
[M]-	824.65385	297.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

825.66058

300.0

[M+Na]+

847.64252

301.8

[M-H]-

823.64602

290.9

[M+NH4]+

842.68712

306.4

[M+K]+

863.61646

305.7

[M+H-H2O]+

807.65056

283.8

[M+HCOO]-

869.65150

307.1

[M+CH3COO]-

883.66715

298.7

[M+Na-2H]-

845.62797

277.1

[M]+

824.65275

297.5

[M]-

824.65385

297.5

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

Pc(o-20:0/20:4(8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe