PubChemLite - Pa(16:0/20:2(11z,14z)) (C39H73O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC

InChI

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

InChIKey

KHDXVACVOXQZSJ-NHCUFCNUSA-N

Compound name

[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (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]+	701.51161	271.9
[M+Na]+	723.49355	273.1
[M+NH4]+	718.53815	275.8
[M+K]+	739.46749	273.7
[M-H]-	699.49705	260.8
[M+Na-2H]-	721.47900	271.2
[M]+	700.50378	269.8
[M]-	700.50488	269.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

701.51161

271.9

[M+Na]+

723.49355

273.1

[M+NH4]+

718.53815

275.8

[M+K]+

739.46749

273.7

[M-H]-

699.49705

260.8

[M+Na-2H]-

721.47900

271.2

[M]+

700.50378

269.8

[M]-

700.50488

269.8

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

Pa(16:0/20:2(11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe