PubChemLite - 1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanol (C39H73O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C39H73O8P/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)45-6-3)35-44-38(40)33-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h13,15,19-20,37H,4-12,14,16-18,21-36H2,1-3H3,(H,42,43)/b15-13-,20-19-/t37-/m1/s1

InChIKey

PVQVBWDPYRLAQO-XROKZQRGSA-N

Compound name

[(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-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]+	701.51161	272.7
[M+Na]+	723.49355	275.4
[M-H]-	699.49705	263.0
[M+NH4]+	718.53815	279.5
[M+K]+	739.46749	277.5
[M+H-H2O]+	683.50159	264.3
[M+HCOO]-	745.50253	276.6
[M+CH3COO]-	759.51818	278.3
[M+Na-2H]-	721.47900	252.7
[M]+	700.50378	272.1
[M]-	700.50488	272.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

701.51161

272.7

[M+Na]+

723.49355

275.4

[M-H]-

699.49705

263.0

[M+NH4]+

718.53815

279.5

[M+K]+

739.46749

277.5

[M+H-H2O]+

683.50159

264.3

[M+HCOO]-

745.50253

276.6

[M+CH3COO]-

759.51818

278.3

[M+Na-2H]-

721.47900

252.7

[M]+

700.50378

272.1

[M]-

700.50488

272.1

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

1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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