PubChemLite - Pc(dime(9,3)/dime(9,3)) (C44H77NO10P)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C(=C(O1)CCCCCCCCC(=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/C44H76NO10P/c1-10-24-39-34(3)36(5)41(54-39)26-20-16-12-14-18-22-28-43(46)50-32-38(33-52-56(48,49)51-31-30-45(7,8)9)53-44(47)29-23-19-15-13-17-21-27-42-37(6)35(4)40(55-42)25-11-2/h38H,10-33H2,1-9H3/p+1

InChIKey

BOFLCSBQACMYRU-UHFFFAOYSA-O

Compound name

2-[2,3-bis[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]+	811.53578	279.9
[M+Na]+	833.51772	291.0
[M-H]-	809.52122	281.7
[M+NH4]+	828.56232	294.4
[M+K]+	849.49166	287.8
[M+H-H2O]+	793.52576	272.9
[M+HCOO]-	855.52670	300.2
[M+CH3COO]-	869.54235	297.7
[M+Na-2H]-	831.50317	261.5
[M]+	810.52795	283.2
[M]-	810.52905	283.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

811.53578

279.9

[M+Na]+

833.51772

291.0

[M-H]-

809.52122

281.7

[M+NH4]+

828.56232

294.4

[M+K]+

849.49166

287.8

[M+H-H2O]+

793.52576

272.9

[M+HCOO]-

855.52670

300.2

[M+CH3COO]-

869.54235

297.7

[M+Na-2H]-

831.50317

261.5

[M]+

810.52795

283.2

[M]-

810.52905

283.2

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)/dime(9,3))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe