Pc(monome(11,5)/monome(9,5)) (C48H85NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C48H84NO10P/c1-8-10-22-28-42-36-40(3)45(57-42)30-24-18-14-12-13-15-20-26-32-47(50)54-38-44(39-56-60(52,53)55-35-34-49(5,6)7)59-48(51)33-27-21-17-16-19-25-31-46-41(4)37-43(58-46)29-23-11-9-2/h36-37,44H,8-35,38-39H2,1-7H3/p+1

InChIKey

YXWQQTCQPYMUQG-UHFFFAOYSA-O

Compound name

2-[hydroxy-[2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[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]+	867.598376	289.9
[M+Na]+	889.580318	300.4
[M-H]-	865.583824	289.2
[M+NH4]+	884.624923	303.9
[M+K]+	905.554258	298.0
[M+H-H2O]+	849.588360	282.8
[M+HCOO]-	911.589301	308.4
[M+CH3COO]-	925.604951	305.3
[M+Na-2H]-	887.565766	270.1
[M]+	866.59055142	293.5
[M]-	866.59164858	293.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

867.598376

289.9

[M+Na]+

889.580318

300.4

[M-H]-

865.583824

289.2

[M+NH4]+

884.624923

303.9

[M+K]+

905.554258

298.0

[M+H-H2O]+

849.588360

282.8

[M+HCOO]-

911.589301

308.4

[M+CH3COO]-

925.604951

305.3

[M+Na-2H]-

887.565766

270.1

[M]+

866.59055142

293.5

[M]-

866.59164858

293.5

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

Pc(monome(11,5)/monome(9,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe