PubChemLite - Pa(16:0/22:6(4z,7z,10z,13z,16z,19z)) (C41H69O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,39H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3,(H2,44,45,46)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t39-/m1/s1

InChIKey

NXXSEGVRTTVEEI-QPKMWZFCSA-N

Compound name

[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	721.48028	270.3
[M+Na]+	743.46222	273.2
[M+NH4]+	738.50682	274.0
[M+K]+	759.43616	273.6
[M-H]-	719.46572	261.6
[M+Na-2H]-	741.44767	270.6
[M]+	720.47245	269.1
[M]-	720.47355	269.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.48028

270.3

[M+Na]+

743.46222

273.2

[M+NH4]+

738.50682

274.0

[M+K]+

759.43616

273.6

[M-H]-

719.46572

261.6

[M+Na-2H]-

741.44767

270.6

[M]+

720.47245

269.1

[M]-

720.47355

269.1

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

Pa(16:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe