PubChemLite - Pa(18:3(6z,9z,12z)/16:1(9z)) (C37H65O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H65O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,21,23,35H,3-10,12,15,19-20,22,24-34H2,1-2H3,(H2,40,41,42)/b13-11-,16-14-,18-17-,23-21-/t35-/m1/s1

InChIKey

XIJKAUAQYUVSMP-CRNSQQPJSA-N

Compound name

[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-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]+	669.44898	260.8
[M+Na]+	691.43092	263.1
[M+NH4]+	686.47552	264.7
[M+K]+	707.40486	263.1
[M-H]-	667.43442	251.9
[M+Na-2H]-	689.41637	261.6
[M]+	668.44115	259.4
[M]-	668.44225	259.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.44898

260.8

[M+Na]+

691.43092

263.1

[M+NH4]+

686.47552

264.7

[M+K]+

707.40486

263.1

[M-H]-

667.43442

251.9

[M+Na-2H]-

689.41637

261.6

[M]+

668.44115

259.4

[M]-

668.44225

259.4

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)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe