PubChemLite - Pc(dime(11,5)/monome(11,3)) (C49H87NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

RNIHMPPKBYAUGJ-UHFFFAOYSA-O

Compound name

2-[[3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[11-(3-methyl-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]+	881.61403	294.3
[M+Na]+	903.59597	304.5
[M-H]-	879.59947	293.8
[M+NH4]+	898.64057	308.6
[M+K]+	919.56991	303.0
[M+H-H2O]+	863.60401	287.0
[M+HCOO]-	925.60495	312.5
[M+CH3COO]-	939.62060	309.1
[M+Na-2H]-	901.58142	274.0
[M]+	880.60620	298.0
[M]-	880.60730	298.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

881.61403

294.3

[M+Na]+

903.59597

304.5

[M-H]-

879.59947

293.8

[M+NH4]+

898.64057

308.6

[M+K]+

919.56991

303.0

[M+H-H2O]+

863.60401

287.0

[M+HCOO]-

925.60495

312.5

[M+CH3COO]-

939.62060

309.1

[M+Na-2H]-

901.58142

274.0

[M]+

880.60620

298.0

[M]-

880.60730

298.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe