PubChemLite - Pe(20:5(5z,8z,11z,14z,17z)/20:0) (C45H80NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN

InChI

InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,43H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,25-23-,31-29-/t43-/m1/s1

InChIKey

HDCWJEDGPFQUKG-BUWHGKJASA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] icosanoate

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]+	794.56941	286.5
[M+Na]+	816.55135	290.8
[M-H]-	792.55485	278.7
[M+NH4]+	811.59595	292.1
[M+K]+	832.52529	292.6
[M+H-H2O]+	776.55939	276.1
[M+HCOO]-	838.56033	287.9
[M+CH3COO]-	852.57598	295.5
[M+Na-2H]-	814.53680	265.2
[M]+	793.56158	282.6
[M]-	793.56268	282.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

794.56941

286.5

[M+Na]+

816.55135

290.8

[M-H]-

792.55485

278.7

[M+NH4]+

811.59595

292.1

[M+K]+

832.52529

292.6

[M+H-H2O]+

776.55939

276.1

[M+HCOO]-

838.56033

287.9

[M+CH3COO]-

852.57598

295.5

[M+Na-2H]-

814.53680

265.2

[M]+

793.56158

282.6

[M]-

793.56268

282.6

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

Pe(20:5(5z,8z,11z,14z,17z)/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe