PubChemLite - Pc(dime(9,5)/dime(13,5)) (C52H93NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)COP(=O)(O)OCC[N+](C)(C)C)C)C

InChI

InChI=1S/C52H92NO10P/c1-10-12-26-32-47-42(3)44(5)49(62-47)34-28-22-18-16-14-15-17-19-25-31-37-52(55)61-46(41-60-64(56,57)59-39-38-53(7,8)9)40-58-51(54)36-30-24-21-20-23-29-35-50-45(6)43(4)48(63-50)33-27-13-11-2/h46H,10-41H2,1-9H3/p+1

InChIKey

UDFYHFWHIURCNJ-UHFFFAOYSA-O

Compound name

2-[[3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]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]+	923.66098	304.8
[M+Na]+	945.64292	314.3
[M-H]-	921.64642	303.6
[M+NH4]+	940.68752	319.2
[M+K]+	961.61686	314.4
[M+H-H2O]+	905.65096	297.0
[M+HCOO]-	967.65190	321.9
[M+CH3COO]-	981.66755	317.8
[M+Na-2H]-	943.62837	283.3
[M]+	922.65315	308.9
[M]-	922.65425	308.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

923.66098

304.8

[M+Na]+

945.64292

314.3

[M-H]-

921.64642

303.6

[M+NH4]+

940.68752

319.2

[M+K]+

961.61686

314.4

[M+H-H2O]+

905.65096

297.0

[M+HCOO]-

967.65190

321.9

[M+CH3COO]-

981.66755

317.8

[M+Na-2H]-

943.62837

283.3

[M]+

922.65315

308.9

[M]-

922.65425

308.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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