PubChemLite - Pi(22:6(4z,7z,10z,13z,16z,19z)/16:0) (C47H79O13P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=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)OC1C([C@@H](C(C(C1O)O)O)O)O

InChI

InChI=1S/C47H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24-25,29,31,39,42-47,50-54H,3-4,6,8-10,12,14-16,19,22-23,26-28,30,32-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,18-17-,21-20-,25-24-,31-29-/t39-,42?,43-,44?,45?,46?,47?/m1/s1

InChIKey

CRCOAJDIFXUUSC-VBMMBXAGSA-N

Compound name

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	883.53308	298.5
[M+Na]+	905.51502	295.1
[M-H]-	881.51852	293.1
[M+NH4]+	900.55962	299.4
[M+K]+	921.48896	297.7
[M+H-H2O]+	865.52306	284.5
[M+HCOO]-	927.52400	300.0
[M+CH3COO]-	941.53965	299.8
[M+Na-2H]-	903.50047	272.2
[M]+	882.52525	294.8
[M]-	882.52635	294.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

883.53308

298.5

[M+Na]+

905.51502

295.1

[M-H]-

881.51852

293.1

[M+NH4]+

900.55962

299.4

[M+K]+

921.48896

297.7

[M+H-H2O]+

865.52306

284.5

[M+HCOO]-

927.52400

300.0

[M+CH3COO]-

941.53965

299.8

[M+Na-2H]-

903.50047

272.2

[M]+

882.52525

294.8

[M]-

882.52635

294.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe