PubChemLite - 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]+	825.55148	281.8
[M+Na]+	847.53342	292.8
[M-H]-	823.53692	282.7
[M+NH4]+	842.57802	296.1
[M+K]+	863.50736	289.6
[M+H-H2O]+	807.54146	274.9
[M+HCOO]-	869.54240	301.6
[M+CH3COO]-	883.55805	299.0
[M+Na-2H]-	845.51887	263.0
[M]+	824.54365	285.1
[M]-	824.54475	285.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

825.55148

281.8

[M+Na]+

847.53342

292.8

[M-H]-

823.53692

282.7

[M+NH4]+

842.57802

296.1

[M+K]+

863.50736

289.6

[M+H-H2O]+

807.54146

274.9

[M+HCOO]-

869.54240

301.6

[M+CH3COO]-

883.55805

299.0

[M+Na-2H]-

845.51887

263.0

[M]+

824.54365

285.1

[M]-

824.54475

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