Pc(dime(11,3)/dime(13,5)) (C52H93NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C52H92NO10P/c1-10-12-27-33-48-44(5)45(6)50(63-48)35-29-23-19-15-13-14-16-22-26-31-37-52(55)61-46(41-60-64(56,57)59-39-38-53(7,8)9)40-58-51(54)36-30-25-21-18-17-20-24-28-34-49-43(4)42(3)47(62-49)32-11-2/h46H,10-41H2,1-9H3/p+1

InChIKey

RQWGDOMZLJGMQH-UHFFFAOYSA-O

Compound name

2-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]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	304.8
[M+Na]+	945.642918	314.3
[M-H]-	921.646424	303.6
[M+NH4]+	940.687523	319.2
[M+K]+	961.616858	314.4
[M+H-H2O]+	905.650960	297.0
[M+HCOO]-	967.651901	321.9
[M+CH3COO]-	981.667551	317.8
[M+Na-2H]-	943.628366	283.3
[M]+	922.65315142	308.9
[M]-	922.65424858	308.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

923.660976

304.8

[M+Na]+

945.642918

314.3

[M-H]-

921.646424

303.6

[M+NH4]+

940.687523

319.2

[M+K]+

961.616858

314.4

[M+H-H2O]+

905.650960

297.0

[M+HCOO]-

967.651901

321.9

[M+CH3COO]-

981.667551

317.8

[M+Na-2H]-

943.628366

283.3

[M]+

922.65315142

308.9

[M]-

922.65424858

308.9

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

Pc(dime(11,3)/dime(13,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe