PubChemLite - Ps(22:2(13z,16z)/20:0) (C48H90NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C48H90NO10P/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/h11,13,17,19,44-45H,3-10,12,14-16,18,20-43,49H2,1-2H3,(H,52,53)(H,54,55)/b13-11-,19-17-/t44-,45+/m1/s1

InChIKey

GDWNLTGJVNCRIZ-BWJAGKHMSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-icosanoyloxypropoxy]-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]+	872.63753	303.8
[M+Na]+	894.61947	306.4
[M+NH4]+	889.66407	310.3
[M+K]+	910.59341	309.1
[M-H]-	870.62297	296.3
[M+Na-2H]-	892.60492	302.2
[M]+	871.62970	303.5
[M]-	871.63080	303.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

872.63753

303.8

[M+Na]+

894.61947

306.4

[M+NH4]+

889.66407

310.3

[M+K]+

910.59341

309.1

[M-H]-

870.62297

296.3

[M+Na-2H]-

892.60492

302.2

[M]+

871.62970

303.5

[M]-

871.63080

303.5

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

Ps(22:2(13z,16z)/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe