PubChemLite - Pc(dime(9,5)/dime(11,5)) (C50H89NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=C(O1)CCCCCCCCCCC(=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/C50H88NO10P/c1-10-12-24-30-45-40(3)42(5)47(60-45)32-26-20-16-14-15-17-23-29-35-50(53)59-44(39-58-62(54,55)57-37-36-51(7,8)9)38-56-49(52)34-28-22-19-18-21-27-33-48-43(6)41(4)46(61-48)31-25-13-11-2/h44H,10-39H2,1-9H3/p+1

InChIKey

CVRANXJFOZQQIJ-UHFFFAOYSA-O

Compound name

2-[[3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-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]+	895.62972	298.7
[M+Na]+	917.61166	308.6
[M-H]-	893.61516	298.3
[M+NH4]+	912.65626	313.1
[M+K]+	933.58560	307.9
[M+H-H2O]+	877.61970	291.1
[M+HCOO]-	939.62064	316.6
[M+CH3COO]-	953.63629	312.8
[M+Na-2H]-	915.59711	278.0
[M]+	894.62189	302.5
[M]-	894.62299	302.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

895.62972

298.7

[M+Na]+

917.61166

308.6

[M-H]-

893.61516

298.3

[M+NH4]+

912.65626

313.1

[M+K]+

933.58560

307.9

[M+H-H2O]+

877.61970

291.1

[M+HCOO]-

939.62064

316.6

[M+CH3COO]-

953.63629

312.8

[M+Na-2H]-

915.59711

278.0

[M]+

894.62189

302.5

[M]-

894.62299

302.5

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(11,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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