PubChemLite - Pa(22:2(13z,16z)/20:0) (C45H85O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H85O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,43H,3-10,12,14-16,18,20-42H2,1-2H3,(H2,48,49,50)/b13-11-,19-17-/t43-/m1/s1

InChIKey

XMFHGPUADDWLIC-MTFJKWJPSA-N

Compound name

[(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (13Z,16Z)-docosa-13,16-dienoate

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]+	785.60548	289.8
[M+Na]+	807.58742	290.4
[M-H]-	783.59092	277.3
[M+NH4]+	802.63202	294.2
[M+K]+	823.56136	295.0
[M+H-H2O]+	767.59546	279.6
[M+HCOO]-	829.59640	289.7
[M+CH3COO]-	843.61205	292.1
[M+Na-2H]-	805.57287	266.8
[M]+	784.59765	288.5
[M]-	784.59875	288.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

785.60548

289.8

[M+Na]+

807.58742

290.4

[M-H]-

783.59092

277.3

[M+NH4]+

802.63202

294.2

[M+K]+

823.56136

295.0

[M+H-H2O]+

767.59546

279.6

[M+HCOO]-

829.59640

289.7

[M+CH3COO]-

843.61205

292.1

[M+Na-2H]-

805.57287

266.8

[M]+

784.59765

288.5

[M]-

784.59875

288.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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