PubChemLite - Pc(monome(13,5)/dime(9,3)) (C49H87NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)C

InChI

InChI=1S/C49H86NO10P/c1-9-11-24-30-43-37-40(3)45(58-43)31-25-20-16-14-12-13-15-17-22-27-33-48(51)55-38-44(39-57-61(53,54)56-36-35-50(6,7)8)59-49(52)34-28-23-19-18-21-26-32-47-42(5)41(4)46(60-47)29-10-2/h37,44H,9-36,38-39H2,1-8H3/p+1

InChIKey

IQMMLEIKUNZYKZ-UHFFFAOYSA-O

Compound name

2-[[2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]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]+	881.61403	297.7
[M+Na]+	903.59597	300.4
[M+NH4]+	898.64057	272.6
[M+K]+	919.56991	304.3
[M-H]-	879.59947	258.3
[M+Na-2H]-	901.58142	286.6
[M]+	880.60620	298.4
[M]-	880.60730	298.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

881.61403

297.7

[M+Na]+

903.59597

300.4

[M+NH4]+

898.64057

272.6

[M+K]+

919.56991

304.3

[M-H]-

879.59947

258.3

[M+Na-2H]-

901.58142

286.6

[M]+

880.60620

298.4

[M]-

880.60730

298.4

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)/dime(9,3))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe