PubChemLite - Pg(22:6(4z,7z,10z,13z,16z,19z)/0:0) (C28H45O9P)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)O

InChI

InChI=1S/C28H45O9P/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/h3-4,6-7,9-10,12-13,15-16,18-19,26-27,29-31H,2,5,8,11,14,17,20-25H2,1H3,(H,33,34)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t26-,27+/m0/s1

InChIKey

MGCOSBZSSKOQOR-HBJUBMHUSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	557.28738	227.1
[M+Na]+	579.26932	230.0
[M-H]-	555.27282	223.4
[M+NH4]+	574.31392	229.0
[M+K]+	595.24326	226.1
[M+H-H2O]+	539.27736	216.6
[M+HCOO]-	601.27830	232.9
[M+CH3COO]-	615.29395	239.4
[M+Na-2H]-	577.25477	210.8
[M]+	556.27955	222.1
[M]-	556.28065	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.28738

227.1

[M+Na]+

579.26932

230.0

[M-H]-

555.27282

223.4

[M+NH4]+

574.31392

229.0

[M+K]+

595.24326

226.1

[M+H-H2O]+

539.27736

216.6

[M+HCOO]-

601.27830

232.9

[M+CH3COO]-

615.29395

239.4

[M+Na-2H]-

577.25477

210.8

[M]+

556.27955

222.1

[M]-

556.28065

222.1

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

Pg(22:6(4z,7z,10z,13z,16z,19z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe