Pc(dime(13,5)/dime(11,5)) (C54H97NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C)C

InChI

InChI=1S/C54H96NO10P/c1-10-12-28-34-49-44(3)46(5)51(64-49)36-30-24-20-16-14-15-17-22-26-32-38-53(56)60-42-48(43-62-66(58,59)61-41-40-55(7,8)9)63-54(57)39-33-27-23-19-18-21-25-31-37-52-47(6)45(4)50(65-52)35-29-13-11-2/h48H,10-43H2,1-9H3/p+1

InChIKey

WSTUVUFXDUWRHJ-UHFFFAOYSA-O

Compound name

2-[[3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]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]+	951.692276	310.8
[M+Na]+	973.674218	319.9
[M-H]-	949.677724	308.9
[M+NH4]+	968.718823	325.2
[M+K]+	989.648158	320.9
[M+H-H2O]+	933.682260	302.8
[M+HCOO]-	995.683201	327.1
[M+CH3COO]-	1009.698851	322.6
[M+Na-2H]-	971.659666	288.6
[M]+	950.68445142	315.1
[M]-	950.68554858	315.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

951.692276

310.8

[M+Na]+

973.674218

319.9

[M-H]-

949.677724

308.9

[M+NH4]+

968.718823

325.2

[M+K]+

989.648158

320.9

[M+H-H2O]+

933.682260

302.8

[M+HCOO]-

995.683201

327.1

[M+CH3COO]-

1009.698851

322.6

[M+Na-2H]-

971.659666

288.6

[M]+

950.68445142

315.1

[M]-

950.68554858

315.1

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)/dime(11,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe