PubChemLite - Pa(22:2(13z,16z)/22:2(13z,16z)) (C47H85O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C47H85O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45H,3-10,15-16,21-44H2,1-2H3,(H2,50,51,52)/b13-11-,14-12-,19-17-,20-18-/t45-/m1/s1

InChIKey

YRWMGKMASGBUMW-JVEFJGDOSA-N

Compound name

[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-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]+	809.60548	292.0
[M+Na]+	831.58742	293.5
[M-H]-	807.59092	280.5
[M+NH4]+	826.63202	297.0
[M+K]+	847.56136	298.0
[M+H-H2O]+	791.59546	281.7
[M+HCOO]-	853.59640	292.9
[M+CH3COO]-	867.61205	295.0
[M+Na-2H]-	829.57287	269.3
[M]+	808.59765	290.5
[M]-	808.59875	290.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

809.60548

292.0

[M+Na]+

831.58742

293.5

[M-H]-

807.59092

280.5

[M+NH4]+

826.63202

297.0

[M+K]+

847.56136

298.0

[M+H-H2O]+

791.59546

281.7

[M+HCOO]-

853.59640

292.9

[M+CH3COO]-

867.61205

295.0

[M+Na-2H]-

829.57287

269.3

[M]+

808.59765

290.5

[M]-

808.59875

290.5

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)/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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