PubChemLite - Pa(18:3(6z,9z,12z)/15:0) (C36H65O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O

InChI

InChI=1S/C36H65O8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h11,13,17-18,21-22,34H,3-10,12,14-16,19-20,23-33H2,1-2H3,(H2,39,40,41)/b13-11-,18-17-,22-21-/t34-/m1/s1

InChIKey

AZYMFPHWDSNLQU-LVULGFRVSA-N

Compound name

[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

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]+	657.44898	258.5
[M+Na]+	679.43092	261.3
[M-H]-	655.43442	250.3
[M+NH4]+	674.47552	263.4
[M+K]+	695.40486	261.7
[M+H-H2O]+	639.43896	249.3
[M+HCOO]-	701.43990	262.8
[M+CH3COO]-	715.45555	266.7
[M+Na-2H]-	677.41637	239.6
[M]+	656.44115	256.3
[M]-	656.44225	256.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

657.44898

258.5

[M+Na]+

679.43092

261.3

[M-H]-

655.43442

250.3

[M+NH4]+

674.47552

263.4

[M+K]+

695.40486

261.7

[M+H-H2O]+

639.43896

249.3

[M+HCOO]-

701.43990

262.8

[M+CH3COO]-

715.45555

266.7

[M+Na-2H]-

677.41637

239.6

[M]+

656.44115

256.3

[M]-

656.44225

256.3

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

Pa(18:3(6z,9z,12z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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