PubChemLite - Pg(o-16:0/17:2(9z,12z)) (C39H75O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H75O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(42)48-38(36-47-49(43,44)46-34-37(41)33-40)35-45-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,37-38,40-41H,3-8,10,12-14,16,18-36H2,1-2H3,(H,43,44)/b11-9-,17-15-/t37-,38+/m0/s1

InChIKey

LIBLKFXXSFBDCF-RZTQZAHISA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecoxypropan-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]+	719.52218	274.7
[M+Na]+	741.50412	274.1
[M-H]-	717.50762	263.8
[M+NH4]+	736.54872	277.1
[M+K]+	757.47806	276.6
[M+H-H2O]+	701.51216	263.8
[M+HCOO]-	763.51310	274.2
[M+CH3COO]-	777.52875	276.9
[M+Na-2H]-	739.48957	252.3
[M]+	718.51435	272.2
[M]-	718.51545	272.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.52218

274.7

[M+Na]+

741.50412

274.1

[M-H]-

717.50762

263.8

[M+NH4]+

736.54872

277.1

[M+K]+

757.47806

276.6

[M+H-H2O]+

701.51216

263.8

[M+HCOO]-

763.51310

274.2

[M+CH3COO]-

777.52875

276.9

[M+Na-2H]-

739.48957

252.3

[M]+

718.51435

272.2

[M]-

718.51545

272.2

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

Pg(o-16:0/17:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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