PubChemLite - Pc(dime(13,5)/monome(9,5)) (C51H91NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C(O1)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)COP(=O)(O)OCC[N+](C)(C)C)C

InChI

InChI=1S/C51H90NO10P/c1-9-11-25-31-45-39-42(3)47(60-45)32-27-21-19-20-24-30-36-51(54)61-46(41-59-63(55,56)58-38-37-52(6,7)8)40-57-50(53)35-29-23-18-16-14-13-15-17-22-28-34-49-44(5)43(4)48(62-49)33-26-12-10-2/h39,46H,9-38,40-41H2,1-8H3/p+1

InChIKey

CCKYYJHFYJCWOD-UHFFFAOYSA-O

Compound name

2-[[3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-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]+	909.64534	300.4
[M+Na]+	931.62728	310.3
[M-H]-	907.63078	299.1
[M+NH4]+	926.67188	314.7
[M+K]+	947.60122	309.6
[M+H-H2O]+	891.63532	292.9
[M+HCOO]-	953.63626	317.9
[M+CH3COO]-	967.65191	314.0
[M+Na-2H]-	929.61273	279.4
[M]+	908.63751	304.4
[M]-	908.63861	304.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

909.64534

300.4

[M+Na]+

931.62728

310.3

[M-H]-

907.63078

299.1

[M+NH4]+

926.67188

314.7

[M+K]+

947.60122

309.6

[M+H-H2O]+

891.63532

292.9

[M+HCOO]-

953.63626

317.9

[M+CH3COO]-

967.65191

314.0

[M+Na-2H]-

929.61273

279.4

[M]+

908.63751

304.4

[M]-

908.63861

304.4

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

Pc(dime(13,5)/monome(9,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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