PubChemLite - Ps(22:0/20:3(8z,11z,14z)) (C48H88NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C48H88NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,26,28,44-45H,3-11,13,15-17,19,21-25,27,29-43,49H2,1-2H3,(H,52,53)(H,54,55)/b14-12-,20-18-,28-26-/t44-,45+/m1/s1

InChIKey

KPJMNJZUZNRDGX-QNUMIRHESA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

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]+	870.62184	300.9
[M+Na]+	892.60378	303.0
[M-H]-	868.60728	294.8
[M+NH4]+	887.64838	308.5
[M+K]+	908.57772	307.5
[M+H-H2O]+	852.61182	290.5
[M+HCOO]-	914.61276	293.4
[M+CH3COO]-	928.62841	307.1
[M+Na-2H]-	890.58923	277.9
[M]+	869.61401	299.0
[M]-	869.61511	299.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

870.62184

300.9

[M+Na]+

892.60378

303.0

[M-H]-

868.60728

294.8

[M+NH4]+

887.64838

308.5

[M+K]+

908.57772

307.5

[M+H-H2O]+

852.61182

290.5

[M+HCOO]-

914.61276

293.4

[M+CH3COO]-

928.62841

307.1

[M+Na-2H]-

890.58923

277.9

[M]+

869.61401

299.0

[M]-

869.61511

299.0

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

Ps(22:0/20:3(8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe