PubChemLite - Pe-nme(22:6(4z,7z,10z,13z,16z,19z)/20:5(5z,8z,11z,14z,17z)) (C48H74NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C48H74NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49-3)57-48(51)41-39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,23,25,27-30,33-36,46,49H,4-5,10-11,16-17,22,24,26,31-32,37-45H2,1-3H3,(H,52,53)/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-,25-23-,29-27-,30-28-,35-33-,36-34-

InChIKey

CAMZKDMWCBFZCK-UPFWUTOLSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]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]+	824.52248	292.0
[M+Na]+	846.50442	299.6
[M-H]-	822.50792	288.6
[M+NH4]+	841.54902	300.7
[M+K]+	862.47836	300.1
[M+H-H2O]+	806.51246	282.1
[M+HCOO]-	868.51340	297.9
[M+CH3COO]-	882.52905	296.8
[M+Na-2H]-	844.48987	272.4
[M]+	823.51465	288.2
[M]-	823.51575	288.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

824.52248

292.0

[M+Na]+

846.50442

299.6

[M-H]-

822.50792

288.6

[M+NH4]+

841.54902

300.7

[M+K]+

862.47836

300.1

[M+H-H2O]+

806.51246

282.1

[M+HCOO]-

868.51340

297.9

[M+CH3COO]-

882.52905

296.8

[M+Na-2H]-

844.48987

272.4

[M]+

823.51465

288.2

[M]-

823.51575

288.2

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

Pe-nme(22:6(4z,7z,10z,13z,16z,19z)/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe