PubChemLite - Pe-nme2(20:0/20:3(5z,8z,11z)) (C47H88NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C47H88NO8P/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/h20,22,26,28,32,34,45H,5-19,21,23-25,27,29-31,33,35-44H2,1-4H3,(H,51,52)/b22-20-,28-26-,34-32-

InChIKey

XAOSGTYXFBJSNZ-KWKIUDPJSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 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]+	826.63204	303.8
[M+Na]+	848.61398	308.3
[M-H]-	824.61748	296.1
[M+NH4]+	843.65858	313.8
[M+K]+	864.58792	312.6
[M+H-H2O]+	808.62202	295.4
[M+HCOO]-	870.62296	302.6
[M+CH3COO]-	884.63861	306.0
[M+Na-2H]-	846.59943	282.0
[M]+	825.62421	303.2
[M]-	825.62531	303.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

826.63204

303.8

[M+Na]+

848.61398

308.3

[M-H]-

824.61748

296.1

[M+NH4]+

843.65858

313.8

[M+K]+

864.58792

312.6

[M+H-H2O]+

808.62202

295.4

[M+HCOO]-

870.62296

302.6

[M+CH3COO]-

884.63861

306.0

[M+Na-2H]-

846.59943

282.0

[M]+

825.62421

303.2

[M]-

825.62531

303.2

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

Pe-nme2(20:0/20:3(5z,8z,11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe