PubChemLite - Ps(22:4(7z,10z,13z,16z)/18:3(9z,12z,15z)) (C46H76NO10P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C46H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,25,27,42-43H,3-5,7,9-10,15-16,20,24,26,28-41,47H2,1-2H3,(H,50,51)(H,52,53)/b8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-/t42-,43+/m1/s1

InChIKey

FPPCIHBYVYIVSN-WQCOOPGCSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-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]+	834.52798	287.6
[M+Na]+	856.50992	292.5
[M-H]-	832.51342	285.6
[M+NH4]+	851.55452	296.6
[M+K]+	872.48386	294.3
[M+H-H2O]+	816.51796	277.6
[M+HCOO]-	878.51890	284.3
[M+CH3COO]-	892.53455	297.7
[M+Na-2H]-	854.49537	267.4
[M]+	833.52015	284.5
[M]-	833.52125	284.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

834.52798

287.6

[M+Na]+

856.50992

292.5

[M-H]-

832.51342

285.6

[M+NH4]+

851.55452

296.6

[M+K]+

872.48386

294.3

[M+H-H2O]+

816.51796

277.6

[M+HCOO]-

878.51890

284.3

[M+CH3COO]-

892.53455

297.7

[M+Na-2H]-

854.49537

267.4

[M]+

833.52015

284.5

[M]-

833.52125

284.5

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)/18:3(9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe