Pc(monome(13,5)/monome(11,5)) (C52H93NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC2=C(C=C(O2)CCCCC)C)C

InChI

InChI=1S/C52H92NO10P/c1-8-10-26-32-46-40-44(3)49(61-46)34-28-22-18-14-12-13-15-20-24-30-36-51(54)58-42-48(43-60-64(56,57)59-39-38-53(5,6)7)63-52(55)37-31-25-21-17-16-19-23-29-35-50-45(4)41-47(62-50)33-27-11-9-2/h40-41,48H,8-39,42-43H2,1-7H3/p+1

InChIKey

KBYMBDGRULUHLE-UHFFFAOYSA-O

Compound name

2-[hydroxy-[3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[11-(3-methyl-5-pentylfuran-2-yl)undecanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

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]+	923.660976	302.1
[M+Na]+	945.642918	311.9
[M-H]-	921.646424	299.9
[M+NH4]+	940.687523	316.1
[M+K]+	961.616858	311.2
[M+H-H2O]+	905.650960	294.7
[M+HCOO]-	967.651901	319.1
[M+CH3COO]-	981.667551	315.2
[M+Na-2H]-	943.628366	280.8
[M]+	922.65315142	306.2
[M]-	922.65424858	306.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

923.660976

302.1

[M+Na]+

945.642918

311.9

[M-H]-

921.646424

299.9

[M+NH4]+

940.687523

316.1

[M+K]+

961.616858

311.2

[M+H-H2O]+

905.650960

294.7

[M+HCOO]-

967.651901

319.1

[M+CH3COO]-

981.667551

315.2

[M+Na-2H]-

943.628366

280.8

[M]+

922.65315142

306.2

[M]-

922.65424858

306.2

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

Pc(monome(13,5)/monome(11,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe