PubChemLite - Ps(22:2(13z,16z)/0:0) (C28H52NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H52NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)36-22-25(30)23-37-39(34,35)38-24-26(29)28(32)33/h6-7,9-10,25-26,30H,2-5,8,11-24,29H2,1H3,(H,32,33)(H,34,35)/b7-6-,10-9-/t25-,26+/m1/s1

InChIKey

DSUKBLPUEMZQIX-ARCRADLVSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-hydroxypropoxy]-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]+	578.34523	234.8
[M+Na]+	600.32717	238.1
[M-H]-	576.33067	232.0
[M+NH4]+	595.37177	237.4
[M+K]+	616.30111	234.9
[M+H-H2O]+	560.33521	224.3
[M+HCOO]-	622.33615	234.3
[M+CH3COO]-	636.35180	251.9
[M+Na-2H]-	598.31262	217.8
[M]+	577.33740	228.6
[M]-	577.33850	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.34523

234.8

[M+Na]+

600.32717

238.1

[M-H]-

576.33067

232.0

[M+NH4]+

595.37177

237.4

[M+K]+

616.30111

234.9

[M+H-H2O]+

560.33521

224.3

[M+HCOO]-

622.33615

234.3

[M+CH3COO]-

636.35180

251.9

[M+Na-2H]-

598.31262

217.8

[M]+

577.33740

228.6

[M]-

577.33850

228.6

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)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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