PubChemLite - Ps(p-16:0/22:6(4z,7z,10z,13z,16z,19z)) (C44H74NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H74NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,37,41-42H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36,38-40,45H2,1-2H3,(H,47,48)(H,49,50)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-,37-35-/t41-,42+/m1/s1

InChIKey

GOVUBFPOGYDDRL-KRFNCUEWSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-hexadec-1-enoxy]propoxy]-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]+	792.51741	279.5
[M+Na]+	814.49935	284.2
[M-H]-	790.50285	275.4
[M+NH4]+	809.54395	285.9
[M+K]+	830.47329	285.2
[M+H-H2O]+	774.50739	268.9
[M+HCOO]-	836.50833	278.7
[M+CH3COO]-	850.52398	291.4
[M+Na-2H]-	812.48480	259.3
[M]+	791.50958	275.1
[M]-	791.51068	275.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

792.51741

279.5

[M+Na]+

814.49935

284.2

[M-H]-

790.50285

275.4

[M+NH4]+

809.54395

285.9

[M+K]+

830.47329

285.2

[M+H-H2O]+

774.50739

268.9

[M+HCOO]-

836.50833

278.7

[M+CH3COO]-

850.52398

291.4

[M+Na-2H]-

812.48480

259.3

[M]+

791.50958

275.1

[M]-

791.51068

275.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe