PubChemLite - Ps(18:1(9z)/22:6(4z,7z,10z,13z,16z,19z)) (C46H76NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)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/C46H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t42-,43+/m1/s1

InChIKey

FZVOBDJBRIEKPS-SXFSXRSVSA-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)-octadec-9-enoyl]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(18:1(9z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe