PubChemLite - Pg(0:0/20:4(5z,8z,11z,14z)) (C26H45O9P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)COP(=O)(O)OCC(CO)O

InChI

InChI=1S/C26H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(30)35-25(21-28)23-34-36(31,32)33-22-24(29)20-27/h6-7,9-10,12-13,15-16,24-25,27-29H,2-5,8,11,14,17-23H2,1H3,(H,31,32)/b7-6-,10-9-,13-12-,16-15-

InChIKey

PGRFJPHLTBFRCM-DOFZRALJSA-N

Compound name

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-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]+	533.28738	224.1
[M+Na]+	555.26932	226.1
[M-H]-	531.27282	219.5
[M+NH4]+	550.31392	225.3
[M+K]+	571.24326	222.4
[M+H-H2O]+	515.27736	213.7
[M+HCOO]-	577.27830	229.0
[M+CH3COO]-	591.29395	236.4
[M+Na-2H]-	553.25477	207.7
[M]+	532.27955	219.4
[M]-	532.28065	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.28738

224.1

[M+Na]+

555.26932

226.1

[M-H]-

531.27282

219.5

[M+NH4]+

550.31392

225.3

[M+K]+

571.24326

222.4

[M+H-H2O]+

515.27736

213.7

[M+HCOO]-

577.27830

229.0

[M+CH3COO]-

591.29395

236.4

[M+Na-2H]-

553.25477

207.7

[M]+

532.27955

219.4

[M]-

532.28065

219.4

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

Pg(0:0/20:4(5z,8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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