PubChemLite - Pg(18:1(9z)/22:4(7z,10z,13z,16z)) (C46H81O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C46H81O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,26,28,43-44,47-48H,3-10,12,14-16,20,24-25,27,29-42H2,1-2H3,(H,51,52)/b13-11-,19-17-,22-21-,23-18-,28-26-/t43-,44+/m0/s1

InChIKey

YOHOWLRHMIRGCZ-ZIOANPSSSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

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]+	825.56404	292.8
[M+Na]+	847.54598	294.0
[M+NH4]+	842.59058	297.5
[M+K]+	863.51992	296.3
[M-H]-	823.54948	284.0
[M+Na-2H]-	845.53143	291.3
[M]+	824.55621	291.6
[M]-	824.55731	291.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

825.56404

292.8

[M+Na]+

847.54598

294.0

[M+NH4]+

842.59058

297.5

[M+K]+

863.51992

296.3

[M-H]-

823.54948

284.0

[M+Na-2H]-

845.53143

291.3

[M]+

824.55621

291.6

[M]-

824.55731

291.6

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

Pg(18:1(9z)/22:4(7z,10z,13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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