PubChemLite - Ps(22:6(4z,7z,10z,13z,16z,19z)/15:0) (C43H72NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C43H72NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(45)51-36-39(37-52-55(49,50)53-38-40(44)43(47)48)54-42(46)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,28,30,39-40H,3-4,6,8-10,12,14-16,19,22,24,26-27,29,31-38,44H2,1-2H3,(H,47,48)(H,49,50)/b7-5-,13-11-,18-17-,21-20-,25-23-,30-28-/t39-,40+/m1/s1

InChIKey

DDWVHTTZVSJCOI-WFRUHPDCSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-pentadecanoyloxypropoxy]-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]+	794.49668	280.2
[M+Na]+	816.47862	284.9
[M-H]-	792.48212	278.4
[M+NH4]+	811.52322	288.8
[M+K]+	832.45256	285.9
[M+H-H2O]+	776.48666	270.3
[M+HCOO]-	838.48760	277.1
[M+CH3COO]-	852.50325	291.0
[M+Na-2H]-	814.46407	260.5
[M]+	793.48885	276.8
[M]-	793.48995	276.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

794.49668

280.2

[M+Na]+

816.47862

284.9

[M-H]-

792.48212

278.4

[M+NH4]+

811.52322

288.8

[M+K]+

832.45256

285.9

[M+H-H2O]+

776.48666

270.3

[M+HCOO]-

838.48760

277.1

[M+CH3COO]-

852.50325

291.0

[M+Na-2H]-

814.46407

260.5

[M]+

793.48885

276.8

[M]-

793.48995

276.8

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

Ps(22:6(4z,7z,10z,13z,16z,19z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe