Pc(dime(11,5)/dime(9,3)) (C48H85NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C48H84NO10P/c1-10-12-23-29-44-40(5)41(6)46(59-44)31-24-19-15-13-14-16-21-26-32-47(50)54-36-42(37-56-60(52,53)55-35-34-49(7,8)9)57-48(51)33-27-22-18-17-20-25-30-45-39(4)38(3)43(58-45)28-11-2/h42H,10-37H2,1-9H3/p+1

InChIKey

SCNOXBFQVSFVEG-UHFFFAOYSA-O

Compound name

2-[[3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]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]+	867.598376	292.5
[M+Na]+	889.580318	302.8
[M-H]-	865.583824	292.8
[M+NH4]+	884.624923	307.0
[M+K]+	905.554258	301.3
[M+H-H2O]+	849.588360	285.1
[M+HCOO]-	911.589301	311.2
[M+CH3COO]-	925.604951	307.9
[M+Na-2H]-	887.565766	272.5
[M]+	866.59055142	296.1
[M]-	866.59164858	296.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

867.598376

292.5

[M+Na]+

889.580318

302.8

[M-H]-

865.583824

292.8

[M+NH4]+

884.624923

307.0

[M+K]+

905.554258

301.3

[M+H-H2O]+

849.588360

285.1

[M+HCOO]-

911.589301

311.2

[M+CH3COO]-

925.604951

307.9

[M+Na-2H]-

887.565766

272.5

[M]+

866.59055142

296.1

[M]-

866.59164858

296.1

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)/dime(9,3))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe