PubChemLite - Ps(22:4(7z,10z,13z,16z)/16:0) (C44H78NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24-25,40-41H,3-10,12,14-16,19,22-23,26-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,18-17-,21-20-,25-24-/t40-,41+/m1/s1

InChIKey

VMDJNNAJXBQVIM-VRKCKBIJSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

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]+	812.54358	286.8
[M+Na]+	834.52552	290.2
[M-H]-	810.52902	283.0
[M+NH4]+	829.57012	294.8
[M+K]+	850.49946	292.6
[M+H-H2O]+	794.53356	276.8
[M+HCOO]-	856.53450	281.7
[M+CH3COO]-	870.55015	295.9
[M+Na-2H]-	832.51097	265.8
[M]+	811.53575	284.0
[M]-	811.53685	284.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

812.54358

286.8

[M+Na]+

834.52552

290.2

[M-H]-

810.52902

283.0

[M+NH4]+

829.57012

294.8

[M+K]+

850.49946

292.6

[M+H-H2O]+

794.53356

276.8

[M+HCOO]-

856.53450

281.7

[M+CH3COO]-

870.55015

295.9

[M+Na-2H]-

832.51097

265.8

[M]+

811.53575

284.0

[M]-

811.53685

284.0

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

Ps(22:4(7z,10z,13z,16z)/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe