PubChemLite - Pg(17:1(9z)/18:2(9z,12z)) (C41H75O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,16-19,38-39,42-43H,3-10,12,14-15,20-37H2,1-2H3,(H,46,47)/b13-11-,18-16-,19-17-/t38-,39+/m0/s1

InChIKey

KRGBDQLFUKCQPF-KMPZTKSBSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-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]+	759.51705	280.9
[M+Na]+	781.49899	281.2
[M-H]-	757.50249	273.1
[M+NH4]+	776.54359	286.4
[M+K]+	797.47293	284.1
[M+H-H2O]+	741.50703	270.7
[M+HCOO]-	803.50797	278.8
[M+CH3COO]-	817.52362	282.2
[M+Na-2H]-	779.48444	258.9
[M]+	758.50922	279.4
[M]-	758.51032	279.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

759.51705

280.9

[M+Na]+

781.49899

281.2

[M-H]-

757.50249

273.1

[M+NH4]+

776.54359

286.4

[M+K]+

797.47293

284.1

[M+H-H2O]+

741.50703

270.7

[M+HCOO]-

803.50797

278.8

[M+CH3COO]-

817.52362

282.2

[M+Na-2H]-

779.48444

258.9

[M]+

758.50922

279.4

[M]-

758.51032

279.4

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

Pg(17:1(9z)/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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