PubChemLite - 41549-91-1 (C39H60N2O5)

Structural Information

Molecular Formula

SMILES

CCCC[N+](C)(CCCC)CCCOC(=O)C1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)C(=O)OCCC[N+](C)(CCCC)CCCC

InChI

InChI=1S/C39H60N2O5/c1-7-11-21-40(5,22-12-8-2)25-15-27-45-38(43)31-17-19-33-34-20-18-32(30-36(34)37(42)35(33)29-31)39(44)46-28-16-26-41(6,23-13-9-3)24-14-10-4/h17-20,29-30H,7-16,21-28H2,1-6H3/q+2

InChIKey

BVEUALURGNVKLG-UHFFFAOYSA-N

Compound name

dibutyl-[3-[7-[3-[dibutyl(methyl)azaniumyl]propoxycarbonyl]-9-oxofluorene-2-carbonyl]oxypropyl]-methylazanium

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]+	637.45748	272.9
[M+Na]+	659.43942	271.2
[M-H]-	635.44292	277.5
[M+NH4]+	654.48402	265.8
[M+K]+	675.41336	255.6
[M+H-H2O]+	619.44746	268.2
[M+HCOO]-	681.44840	283.9
[M+CH3COO]-	695.46405	267.2
[M+Na-2H]-	657.42487	274.2
[M]+	636.44965	282.9
[M]-	636.45075	282.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.45748

272.9

[M+Na]+

659.43942

271.2

[M-H]-

635.44292

277.5

[M+NH4]+

654.48402

265.8

[M+K]+

675.41336

255.6

[M+H-H2O]+

619.44746

268.2

[M+HCOO]-

681.44840

283.9

[M+CH3COO]-

695.46405

267.2

[M+Na-2H]-

657.42487

274.2

[M]+

636.44965

282.9

[M]-

636.45075

282.9

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

41549-91-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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