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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C48H90NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/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

BLSWKKNULIDSEI-BWJAGKHMSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-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	303.0
[M+Na]+	894.61947	304.5
[M-H]-	870.62297	296.0
[M+NH4]+	889.66407	310.3
[M+K]+	910.59341	309.5
[M+H-H2O]+	854.62751	292.5
[M+HCOO]-	916.62845	294.6
[M+CH3COO]-	930.64410	308.2
[M+Na-2H]-	892.60492	279.5
[M]+	871.62970	301.2
[M]-	871.63080	301.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

872.63753

303.0

[M+Na]+

894.61947

304.5

[M-H]-

870.62297

296.0

[M+NH4]+

889.66407

310.3

[M+K]+

910.59341

309.5

[M+H-H2O]+

854.62751

292.5

[M+HCOO]-

916.62845

294.6

[M+CH3COO]-

930.64410

308.2

[M+Na-2H]-

892.60492

279.5

[M]+

871.62970

301.2

[M]-

871.63080

301.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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