PubChemLite - Schembl14878462 (C43H86NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C43H86NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41H,5-40H2,1-4H3,(H,47,48)

InChIKey

MPARAOBCZMXIRB-UHFFFAOYSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

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]+	776.61641	297.3
[M+Na]+	798.59835	300.5
[M-H]-	774.60185	288.5
[M+NH4]+	793.64295	306.3
[M+K]+	814.57229	304.6
[M+H-H2O]+	758.60639	289.0
[M+HCOO]-	820.60733	295.0
[M+CH3COO]-	834.62298	299.2
[M+Na-2H]-	796.58380	275.4
[M]+	775.60858	296.7
[M]-	775.60968	296.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

776.61641

297.3

[M+Na]+

798.59835

300.5

[M-H]-

774.60185

288.5

[M+NH4]+

793.64295

306.3

[M+K]+

814.57229

304.6

[M+H-H2O]+

758.60639

289.0

[M+HCOO]-

820.60733

295.0

[M+CH3COO]-

834.62298

299.2

[M+Na-2H]-

796.58380

275.4

[M]+

775.60858

296.7

[M]-

775.60968

296.7

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

Schembl14878462

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe