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

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

SGOQUQDMDJKZFJ-UHFFFAOYSA-O

Compound name

2-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[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]+	951.69228	310.8
[M+Na]+	973.67422	319.9
[M-H]-	949.67772	308.9
[M+NH4]+	968.71882	325.2
[M+K]+	989.64816	320.9
[M+H-H2O]+	933.68226	302.8
[M+HCOO]-	995.68320	327.1
[M+CH3COO]-	1009.6989	322.6
[M+Na-2H]-	971.65967	288.6
[M]+	950.68445	315.1
[M]-	950.68555	315.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

951.69228

310.8

[M+Na]+

973.67422

319.9

[M-H]-

949.67772

308.9

[M+NH4]+

968.71882

325.2

[M+K]+

989.64816

320.9

[M+H-H2O]+

933.68226

302.8

[M+HCOO]-

995.68320

327.1

[M+CH3COO]-

1009.6989

322.6

[M+Na-2H]-

971.65967

288.6

[M]+

950.68445

315.1

[M]-

950.68555

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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