PubChemLite - Pe-nme2(20:1(11z)/20:3(5z,8z,11z)) (C47H86NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C47H86NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3)4)56-47(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,26,28,32,34,45H,5-18,23-25,27,29-31,33,35-44H2,1-4H3,(H,51,52)/b21-19-,22-20-,28-26-,34-32-

InChIKey

JHJGZSYYWMFHLI-QQTKLZAOSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (Z)-icos-11-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]+	824.61641	303.1
[M+Na]+	846.59835	306.6
[M+NH4]+	841.64295	309.5
[M+K]+	862.57229	308.0
[M-H]-	822.60185	293.9
[M+Na-2H]-	844.58380	301.5
[M]+	823.60858	302.6
[M]-	823.60968	302.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

824.61641

303.1

[M+Na]+

846.59835

306.6

[M+NH4]+

841.64295

309.5

[M+K]+

862.57229

308.0

[M-H]-

822.60185

293.9

[M+Na-2H]-

844.58380

301.5

[M]+

823.60858

302.6

[M]-

823.60968

302.6

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

Pe-nme2(20:1(11z)/20:3(5z,8z,11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe