PubChemLite - Pa(20:2(11z,14z)/18:0) (C41H77O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)O

InChI

InChI=1S/C41H77O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,39H,3-10,12,14-16,18,20-38H2,1-2H3,(H2,44,45,46)/b13-11-,19-17-/t39-/m1/s1

InChIKey

OTIUQQGNAJTATF-XRIXOMQFSA-N

Compound name

[(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] (11Z,14Z)-icosa-11,14-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]+	729.54288	277.0
[M+Na]+	751.52482	278.3
[M-H]-	727.52832	266.1
[M+NH4]+	746.56942	281.4
[M+K]+	767.49876	281.3
[M+H-H2O]+	711.53286	267.2
[M+HCOO]-	773.53380	278.4
[M+CH3COO]-	787.54945	281.5
[M+Na-2H]-	749.51027	255.6
[M]+	728.53505	275.3
[M]-	728.53615	275.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.54288

277.0

[M+Na]+

751.52482

278.3

[M-H]-

727.52832

266.1

[M+NH4]+

746.56942

281.4

[M+K]+

767.49876

281.3

[M+H-H2O]+

711.53286

267.2

[M+HCOO]-

773.53380

278.4

[M+CH3COO]-

787.54945

281.5

[M+Na-2H]-

749.51027

255.6

[M]+

728.53505

275.3

[M]-

728.53615

275.3

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

Pa(20:2(11z,14z)/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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