PubChemLite - Pg(16:1(9z)/22:6(4z,7z,10z,13z,16z,19z)) (C44H73O10P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)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/C44H73O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24,26,30,32,41-42,45-46H,3-4,6,8-10,12,15,19,22-23,25,27-29,31,33-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,16-14-,18-17-,21-20-,26-24-,32-30-/t41-,42+/m0/s1

InChIKey

BRJYLBKRWAAAEC-BHJRESQJSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-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]+	793.50142	283.0
[M+Na]+	815.48336	285.2
[M-H]-	791.48686	277.3
[M+NH4]+	810.52796	289.7
[M+K]+	831.45730	287.4
[M+H-H2O]+	775.49140	272.7
[M+HCOO]-	837.49234	283.1
[M+CH3COO]-	851.50799	285.5
[M+Na-2H]-	813.46881	261.9
[M]+	792.49359	281.1
[M]-	792.49469	281.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

793.50142

283.0

[M+Na]+

815.48336

285.2

[M-H]-

791.48686

277.3

[M+NH4]+

810.52796

289.7

[M+K]+

831.45730

287.4

[M+H-H2O]+

775.49140

272.7

[M+HCOO]-

837.49234

283.1

[M+CH3COO]-

851.50799

285.5

[M+Na-2H]-

813.46881

261.9

[M]+

792.49359

281.1

[M]-

792.49469

281.1

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

Pg(16:1(9z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe