PubChemLite - Ps(p-18:0/20:4(5z,8z,11z,14z)) (C44H78NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,35,37,41-42H,3-10,12,14-16,18,20-21,23,25-27,29,31-34,36,38-40,45H2,1-2H3,(H,47,48)(H,49,50)/b13-11-,19-17-,24-22-,30-28-,37-35-/t41-,42+/m1/s1

InChIKey

SLORVBLJZVLUCO-IRWABPSZSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]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]+	796.54872	283.2
[M+Na]+	818.53066	286.6
[M-H]-	794.53416	277.3
[M+NH4]+	813.57526	288.8
[M+K]+	834.50460	288.6
[M+H-H2O]+	778.53870	272.5
[M+HCOO]-	840.53964	280.7
[M+CH3COO]-	854.55529	293.7
[M+Na-2H]-	816.51611	262.0
[M]+	795.54089	279.2
[M]-	795.54199	279.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

796.54872

283.2

[M+Na]+

818.53066

286.6

[M-H]-

794.53416

277.3

[M+NH4]+

813.57526

288.8

[M+K]+

834.50460

288.6

[M+H-H2O]+

778.53870

272.5

[M+HCOO]-

840.53964

280.7

[M+CH3COO]-

854.55529

293.7

[M+Na-2H]-

816.51611

262.0

[M]+

795.54089

279.2

[M]-

795.54199

279.2

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

Ps(p-18:0/20:4(5z,8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe