PubChemLite - Pa(22:2(13z,16z)/14:0) (C39H73O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)O

InChI

InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-23-14-12-10-8-6-4-2/h11,13,16-17,37H,3-10,12,14-15,18-36H2,1-2H3,(H2,42,43,44)/b13-11-,17-16-/t37-/m1/s1

InChIKey

YMZMKPRVHQZZCB-UQYDIMRYSA-N

Compound name

[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (13Z,16Z)-docosa-13,16-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	270.5
[M+Na]+	723.49355	272.1
[M-H]-	699.49705	260.3
[M+NH4]+	718.53815	274.9
[M+K]+	739.46749	274.2
[M+H-H2O]+	683.50159	260.8
[M+HCOO]-	745.50253	272.7
[M+CH3COO]-	759.51818	276.2
[M+Na-2H]-	721.47900	249.8
[M]+	700.50378	268.6
[M]-	700.50488	268.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

701.51161

270.5

[M+Na]+

723.49355

272.1

[M-H]-

699.49705

260.3

[M+NH4]+

718.53815

274.9

[M+K]+

739.46749

274.2

[M+H-H2O]+

683.50159

260.8

[M+HCOO]-

745.50253

272.7

[M+CH3COO]-

759.51818

276.2

[M+Na-2H]-

721.47900

249.8

[M]+

700.50378

268.6

[M]-

700.50488

268.6

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

Pa(22:2(13z,16z)/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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