PubChemLite - Pe-nme2(22:1(13z)/15:0) (C44H86NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C44H86NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3)4)53-44(47)37-35-33-31-29-26-18-16-14-12-10-8-6-2/h19-20,42H,5-18,21-41H2,1-4H3,(H,48,49)/b20-19-

InChIKey

SBKZDOWFKYYRQK-VXPUYCOJSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (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]+	788.61641	298.4
[M+Na]+	810.59835	302.1
[M-H]-	786.60185	290.0
[M+NH4]+	805.64295	307.7
[M+K]+	826.57229	306.1
[M+H-H2O]+	770.60639	290.1
[M+HCOO]-	832.60733	296.6
[M+CH3COO]-	846.62298	300.6
[M+Na-2H]-	808.58380	276.6
[M]+	787.60858	297.7
[M]-	787.60968	297.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

788.61641

298.4

[M+Na]+

810.59835

302.1

[M-H]-

786.60185

290.0

[M+NH4]+

805.64295

307.7

[M+K]+

826.57229

306.1

[M+H-H2O]+

770.60639

290.1

[M+HCOO]-

832.60733

296.6

[M+CH3COO]-

846.62298

300.6

[M+Na-2H]-

808.58380

276.6

[M]+

787.60858

297.7

[M]-

787.60968

297.7

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)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe