Pc(dime(9,3)/monome(9,5)) (C45H79NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H78NO10P/c1-9-11-20-26-39-33-36(3)41(54-39)27-21-16-12-15-19-24-30-45(48)55-40(35-53-57(49,50)52-32-31-46(6,7)8)34-51-44(47)29-23-18-14-13-17-22-28-43-38(5)37(4)42(56-43)25-10-2/h33,40H,9-32,34-35H2,1-8H3/p+1

InChIKey

AGHFPRCTCDCWRH-UHFFFAOYSA-O

Compound name

2-[[3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[9-(3-methyl-5-pentylfuran-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]+	825.551476	281.8
[M+Na]+	847.533418	292.8
[M-H]-	823.536924	282.7
[M+NH4]+	842.578023	296.1
[M+K]+	863.507358	289.6
[M+H-H2O]+	807.541460	274.9
[M+HCOO]-	869.542401	301.6
[M+CH3COO]-	883.558051	299.0
[M+Na-2H]-	845.518866	263.0
[M]+	824.54365142	285.1
[M]-	824.54474858	285.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

825.551476

281.8

[M+Na]+

847.533418

292.8

[M-H]-

823.536924

282.7

[M+NH4]+

842.578023

296.1

[M+K]+

863.507358

289.6

[M+H-H2O]+

807.541460

274.9

[M+HCOO]-

869.542401

301.6

[M+CH3COO]-

883.558051

299.0

[M+Na-2H]-

845.518866

263.0

[M]+

824.54365142

285.1

[M]-

824.54474858

285.1

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

Pc(dime(9,3)/monome(9,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe