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

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

NUTCTCNLRQJENE-KALBKOSDSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-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	286.7
[M+Na]+	834.52552	290.7
[M+NH4]+	829.57012	293.4
[M+K]+	850.49946	292.4
[M-H]-	810.52902	282.1
[M+Na-2H]-	832.51097	287.3
[M]+	811.53575	287.3
[M]-	811.53685	287.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

812.54358

286.7

[M+Na]+

834.52552

290.7

[M+NH4]+

829.57012

293.4

[M+K]+

850.49946

292.4

[M-H]-

810.52902

282.1

[M+Na-2H]-

832.51097

287.3

[M]+

811.53575

287.3

[M]-

811.53685

287.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe