PubChemLite - Pc(monome(13,5)/monome(9,5)) (C50H89NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C50H88NO10P/c1-8-10-24-30-44-38-42(3)47(59-44)32-26-20-16-14-12-13-15-17-22-28-34-49(52)56-40-46(41-58-62(54,55)57-37-36-51(5,6)7)61-50(53)35-29-23-19-18-21-27-33-48-43(4)39-45(60-48)31-25-11-9-2/h38-39,46H,8-37,40-41H2,1-7H3/p+1

InChIKey

XPLGJAKMYHFPIN-UHFFFAOYSA-O

Compound name

2-[hydroxy-[2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]phosphoryl]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]+	895.62972	296.0
[M+Na]+	917.61166	306.2
[M-H]-	893.61516	294.6
[M+NH4]+	912.65626	310.0
[M+K]+	933.58560	304.7
[M+H-H2O]+	877.61970	288.8
[M+HCOO]-	939.62064	313.8
[M+CH3COO]-	953.63629	310.3
[M+Na-2H]-	915.59711	275.5
[M]+	894.62189	299.8
[M]-	894.62299	299.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

895.62972

296.0

[M+Na]+

917.61166

306.2

[M-H]-

893.61516

294.6

[M+NH4]+

912.65626

310.0

[M+K]+

933.58560

304.7

[M+H-H2O]+

877.61970

288.8

[M+HCOO]-

939.62064

313.8

[M+CH3COO]-

953.63629

310.3

[M+Na-2H]-

915.59711

275.5

[M]+

894.62189

299.8

[M]-

894.62299

299.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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