PubChemLite - Pa(18:4(6z,9z,12z,15z)/15:0) (C36H63O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H63O8P/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/h5,7,11,13,17-18,21-22,34H,3-4,6,8-10,12,14-16,19-20,23-33H2,1-2H3,(H2,39,40,41)/b7-5-,13-11-,18-17-,22-21-/t34-/m1/s1

InChIKey

WZOMMTPZEIFTDO-MMSDTQBRSA-N

Compound name

[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

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]+	655.43338	256.6
[M+Na]+	677.41532	260.0
[M-H]-	653.41882	249.3
[M+NH4]+	672.45992	261.8
[M+K]+	693.38926	259.9
[M+H-H2O]+	637.42336	247.4
[M+HCOO]-	699.42430	261.7
[M+CH3COO]-	713.43995	265.4
[M+Na-2H]-	675.40077	238.2
[M]+	654.42555	254.2
[M]-	654.42665	254.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.43338

256.6

[M+Na]+

677.41532

260.0

[M-H]-

653.41882

249.3

[M+NH4]+

672.45992

261.8

[M+K]+

693.38926

259.9

[M+H-H2O]+

637.42336

247.4

[M+HCOO]-

699.42430

261.7

[M+CH3COO]-

713.43995

265.4

[M+Na-2H]-

675.40077

238.2

[M]+

654.42555

254.2

[M]-

654.42665

254.2

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

Pa(18:4(6z,9z,12z,15z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe