PubChemLite - Pg(18:1(9z)/22:6(4z,7z,10z,13z,16z,19z)) (C46H77O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/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/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,32,34,43-44,47-48H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t43-,44+/m0/s1

InChIKey

FZJRPYWBMGYDIA-JJTNLPPNSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-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]+	821.53273	289.2
[M+Na]+	843.51467	291.1
[M-H]-	819.51817	282.8
[M+NH4]+	838.55927	295.9
[M+K]+	859.48861	294.1
[M+H-H2O]+	803.52271	278.7
[M+HCOO]-	865.52365	288.6
[M+CH3COO]-	879.53930	290.7
[M+Na-2H]-	841.50012	267.3
[M]+	820.52490	287.6
[M]-	820.52600	287.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

821.53273

289.2

[M+Na]+

843.51467

291.1

[M-H]-

819.51817

282.8

[M+NH4]+

838.55927

295.9

[M+K]+

859.48861

294.1

[M+H-H2O]+

803.52271

278.7

[M+HCOO]-

865.52365

288.6

[M+CH3COO]-

879.53930

290.7

[M+Na-2H]-

841.50012

267.3

[M]+

820.52490

287.6

[M]-

820.52600

287.6

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

Pg(18:1(9z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe