PubChemLite - Pa(14:1(9z)/18:3(6z,9z,12z)) (C35H61O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H61O8P/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/h10-13,16-17,20,22,33H,3-9,14-15,18-19,21,23-32H2,1-2H3,(H2,38,39,40)/b12-10-,13-11-,17-16-,22-20-/t33-/m1/s1

InChIKey

RDGYLJRHOUXXBC-NVHSXYQHSA-N

Compound name

[(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (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]+	641.41768	253.2
[M+Na]+	663.39962	256.9
[M-H]-	639.40312	246.3
[M+NH4]+	658.44422	258.5
[M+K]+	679.37356	256.4
[M+H-H2O]+	623.40766	244.2
[M+HCOO]-	685.40860	258.8
[M+CH3COO]-	699.42425	262.7
[M+Na-2H]-	661.38507	235.3
[M]+	640.40985	250.8
[M]-	640.41095	250.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.41768

253.2

[M+Na]+

663.39962

256.9

[M-H]-

639.40312

246.3

[M+NH4]+

658.44422

258.5

[M+K]+

679.37356

256.4

[M+H-H2O]+

623.40766

244.2

[M+HCOO]-

685.40860

258.8

[M+CH3COO]-

699.42425

262.7

[M+Na-2H]-

661.38507

235.3

[M]+

640.40985

250.8

[M]-

640.41095

250.8

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

Pa(14:1(9z)/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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