PubChemLite - Pe-nme(20:5(5z,8z,11z,14z,17z)/20:5(5z,8z,11z,14z,17z)) (C46H72NO8P)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C46H72NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,24-27,30-33,44,47H,4-5,10-11,16-17,22-23,28-29,34-43H2,1-3H3,(H,50,51)/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-,26-24-,27-25-,32-30-,33-31-

InChIKey

YYPFTYMPHRBYDW-YVYFFHLHSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	798.50688	287.3
[M+Na]+	820.48882	294.6
[M-H]-	796.49232	283.7
[M+NH4]+	815.53342	295.6
[M+K]+	836.46276	294.8
[M+H-H2O]+	780.49686	277.5
[M+HCOO]-	842.49780	293.1
[M+CH3COO]-	856.51345	292.6
[M+Na-2H]-	818.47427	267.9
[M]+	797.49905	283.5
[M]-	797.50015	283.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

798.50688

287.3

[M+Na]+

820.48882

294.6

[M-H]-

796.49232

283.7

[M+NH4]+

815.53342

295.6

[M+K]+

836.46276

294.8

[M+H-H2O]+

780.49686

277.5

[M+HCOO]-

842.49780

293.1

[M+CH3COO]-

856.51345

292.6

[M+Na-2H]-

818.47427

267.9

[M]+

797.49905

283.5

[M]-

797.50015

283.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe