PubChemLite - Pg(17:0/22:6(4z,7z,10z,13z,16z,19z)) (C45H77O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC(=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/C45H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,42-43,46-47H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-41H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31-/t42-,43+/m0/s1

InChIKey

YYJWKMXIGOGAAU-FZJSTEQISA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-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]+	809.53273	287.8
[M+Na]+	831.51467	289.3
[M-H]-	807.51817	281.0
[M+NH4]+	826.55927	294.2
[M+K]+	847.48861	292.3
[M+H-H2O]+	791.52271	277.4
[M+HCOO]-	853.52365	286.7
[M+CH3COO]-	867.53930	289.2
[M+Na-2H]-	829.50012	265.8
[M]+	808.52490	286.3
[M]-	808.52600	286.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

809.53273

287.8

[M+Na]+

831.51467

289.3

[M-H]-

807.51817

281.0

[M+NH4]+

826.55927

294.2

[M+K]+

847.48861

292.3

[M+H-H2O]+

791.52271

277.4

[M+HCOO]-

853.52365

286.7

[M+CH3COO]-

867.53930

289.2

[M+Na-2H]-

829.50012

265.8

[M]+

808.52490

286.3

[M]-

808.52600

286.3

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

Pg(17:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe