PubChemLite - Pg(17:2(9z,12z)/0:0) (C23H43O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H43O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(27)30-18-22(26)20-32-33(28,29)31-19-21(25)17-24/h5-6,8-9,21-22,24-26H,2-4,7,10-20H2,1H3,(H,28,29)/b6-5-,9-8-/t21-,22+/m0/s1

InChIKey

OKVQRJRGNXWGCR-HCGKBNNYSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-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]+	495.27175	217.8
[M+Na]+	517.25369	219.1
[M-H]-	493.25719	212.7
[M+NH4]+	512.29829	218.4
[M+K]+	533.22763	215.1
[M+H-H2O]+	477.26173	207.7
[M+HCOO]-	539.26267	222.2
[M+CH3COO]-	553.27832	230.5
[M+Na-2H]-	515.23914	201.7
[M]+	494.26392	213.5
[M]-	494.26502	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.27175

217.8

[M+Na]+

517.25369

219.1

[M-H]-

493.25719

212.7

[M+NH4]+

512.29829

218.4

[M+K]+

533.22763

215.1

[M+H-H2O]+

477.26173

207.7

[M+HCOO]-

539.26267

222.2

[M+CH3COO]-

553.27832

230.5

[M+Na-2H]-

515.23914

201.7

[M]+

494.26392

213.5

[M]-

494.26502

213.5

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

Pg(17:2(9z,12z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe