PubChemLite - Pg(22:4(7z,10z,13z,16z)/0:0) (C28H49O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32)35-23-27(31)25-37-38(33,34)36-24-26(30)22-29/h6-7,9-10,12-13,15-16,26-27,29-31H,2-5,8,11,14,17-25H2,1H3,(H,33,34)/b7-6-,10-9-,13-12-,16-15-/t26-,27+/m0/s1

InChIKey

GTUVDMUYRYBFAU-INRKLGSDSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (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]+	561.31868	231.1
[M+Na]+	583.30062	232.7
[M-H]-	559.30412	225.7
[M+NH4]+	578.34522	232.2
[M+K]+	599.27456	229.8
[M+H-H2O]+	543.30866	220.5
[M+HCOO]-	605.30960	235.1
[M+CH3COO]-	619.32525	242.0
[M+Na-2H]-	581.28607	213.8
[M]+	560.31085	226.4
[M]-	560.31195	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.31868

231.1

[M+Na]+

583.30062

232.7

[M-H]-

559.30412

225.7

[M+NH4]+

578.34522

232.2

[M+K]+

599.27456

229.8

[M+H-H2O]+

543.30866

220.5

[M+HCOO]-

605.30960

235.1

[M+CH3COO]-

619.32525

242.0

[M+Na-2H]-

581.28607

213.8

[M]+

560.31085

226.4

[M]-

560.31195

226.4

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

Pg(22:4(7z,10z,13z,16z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe