PubChemLite - 4252-07-7 (C34H48N2O4)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCCC1)CCCOC(=O)C2C(C(C2C3=CC=CC=C3)C(=O)OCCC[N+]4(CCCC4)C)C5=CC=CC=C5

InChI

InChI=1S/C34H48N2O4/c1-35(19-9-10-20-35)23-13-25-39-33(37)31-29(27-15-5-3-6-16-27)32(30(31)28-17-7-4-8-18-28)34(38)40-26-14-24-36(2)21-11-12-22-36/h3-8,15-18,29-32H,9-14,19-26H2,1-2H3/q+2

InChIKey

JPTVSAWYRYJGJJ-UHFFFAOYSA-N

Compound name

bis[3-(1-methylpyrrolidin-1-ium-1-yl)propyl] 2,4-diphenylcyclobutane-1,3-dicarboxylate

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]+	549.36868	240.3
[M+Na]+	571.35062	237.2
[M-H]-	547.35412	250.4
[M+NH4]+	566.39522	241.6
[M+K]+	587.32456	224.2
[M+H-H2O]+	531.35866	228.8
[M+HCOO]-	593.35960	249.4
[M+CH3COO]-	607.37525	234.5
[M+Na-2H]-	569.33607	235.1
[M]+	548.36085	243.7
[M]-	548.36195	243.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.36868

240.3

[M+Na]+

571.35062

237.2

[M-H]-

547.35412

250.4

[M+NH4]+

566.39522

241.6

[M+K]+

587.32456

224.2

[M+H-H2O]+

531.35866

228.8

[M+HCOO]-

593.35960

249.4

[M+CH3COO]-

607.37525

234.5

[M+Na-2H]-

569.33607

235.1

[M]+

548.36085

243.7

[M]-

548.36195

243.7

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

4252-07-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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