PubChemLite - Pe-nme2(22:1(13z)/16:1(9z)) (C45H86NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C45H86NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3)4)54-45(48)38-36-34-32-30-28-25-18-16-14-12-10-8-6-2/h16,18-20,43H,5-15,17,21-42H2,1-4H3,(H,49,50)/b18-16-,20-19-

InChIKey

GXQAMGLKMWFYPT-FRKBGCJLSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-docos-13-enoate

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(22:1(13z)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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