PubChemLite - Pg(o-20:0/17:2(9z,12z)) (C43H83O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H83O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-49-39-42(40-51-53(47,48)50-38-41(45)37-44)52-43(46)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h10,12,16,18,41-42,44-45H,3-9,11,13-15,17,19-40H2,1-2H3,(H,47,48)/b12-10-,18-16-/t41-,42+/m0/s1

InChIKey

BGYRQJDRPDOBJQ-RSCJZPNZSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] (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]+	775.58473	287.6
[M+Na]+	797.56667	286.3
[M-H]-	773.57017	275.1
[M+NH4]+	792.61127	290.0
[M+K]+	813.54061	290.5
[M+H-H2O]+	757.57471	276.4
[M+HCOO]-	819.57565	285.5
[M+CH3COO]-	833.59130	287.5
[M+Na-2H]-	795.55212	263.6
[M]+	774.57690	285.6
[M]-	774.57800	285.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

775.58473

287.6

[M+Na]+

797.56667

286.3

[M-H]-

773.57017

275.1

[M+NH4]+

792.61127

290.0

[M+K]+

813.54061

290.5

[M+H-H2O]+

757.57471

276.4

[M+HCOO]-

819.57565

285.5

[M+CH3COO]-

833.59130

287.5

[M+Na-2H]-

795.55212

263.6

[M]+

774.57690

285.6

[M]-

774.57800

285.6

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

Pg(o-20:0/17:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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