PubChemLite - Pe-nme2(18:2(9z,12z)/20:0) (C45H86NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C45H86NO8P/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3)4)41-51-44(47)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h14,16,20,23,43H,5-13,15,17-19,21-22,24-42H2,1-4H3,(H,49,50)/b16-14-,23-20-

InChIKey

YOPRETAMQITNLL-YFGDKTJPSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]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]+	800.61641	299.5
[M+Na]+	822.59835	303.7
[M-H]-	798.60185	291.7
[M+NH4]+	817.64295	309.2
[M+K]+	838.57229	307.7
[M+H-H2O]+	782.60639	291.2
[M+HCOO]-	844.60733	298.2
[M+CH3COO]-	858.62298	302.0
[M+Na-2H]-	820.58380	277.9
[M]+	799.60858	298.8
[M]-	799.60968	298.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

800.61641

299.5

[M+Na]+

822.59835

303.7

[M-H]-

798.60185

291.7

[M+NH4]+

817.64295

309.2

[M+K]+

838.57229

307.7

[M+H-H2O]+

782.60639

291.2

[M+HCOO]-

844.60733

298.2

[M+CH3COO]-

858.62298

302.0

[M+Na-2H]-

820.58380

277.9

[M]+

799.60858

298.8

[M]-

799.60968

298.8

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

Pe-nme2(18:2(9z,12z)/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe