PubChemLite - Pa(14:0/18:2(9z,12z)) (C35H65O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H65O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,33H,3-10,12,14-15,18-32H2,1-2H3,(H2,38,39,40)/b13-11-,17-16-/t33-/m1/s1

InChIKey

NQZHRQXNHWSYQM-PNMFJBQASA-N

Compound name

[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-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]+	645.44898	257.1
[M+Na]+	667.43092	259.5
[M-H]-	643.43442	248.5
[M+NH4]+	662.47552	261.7
[M+K]+	683.40486	259.9
[M+H-H2O]+	627.43896	247.9
[M+HCOO]-	689.43990	260.9
[M+CH3COO]-	703.45555	265.3
[M+Na-2H]-	665.41637	238.1
[M]+	644.44115	255.0
[M]-	644.44225	255.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.44898

257.1

[M+Na]+

667.43092

259.5

[M-H]-

643.43442

248.5

[M+NH4]+

662.47552

261.7

[M+K]+

683.40486

259.9

[M+H-H2O]+

627.43896

247.9

[M+HCOO]-

689.43990

260.9

[M+CH3COO]-

703.45555

265.3

[M+Na-2H]-

665.41637

238.1

[M]+

644.44115

255.0

[M]-

644.44225

255.0

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

Pa(14:0/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe