10084-45-4 (C34H48N2O4)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCCCC1)CCOC(=O)C2C(C(C2C3=CC=CC=C3)C(=O)OCC[N+]4(CCCCC4)C)C5=CC=CC=C5

InChI

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

InChIKey

VLDHSKIYBNNQGX-UHFFFAOYSA-N

Compound name

bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl] 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]+	549.368676	242.2
[M+Na]+	571.350618	237.8
[M-H]-	547.354124	250.2
[M+NH4]+	566.395223	239.3
[M+K]+	587.324558	225.4
[M+H-H2O]+	531.358660	227.2
[M+HCOO]-	593.359601	246.6
[M+CH3COO]-	607.375251	235.9
[M+Na-2H]-	569.336066	239.6
[M]+	548.36085142	241.0
[M]-	548.36194858	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.368676

242.2

[M+Na]+

571.350618

237.8

[M-H]-

547.354124

250.2

[M+NH4]+

566.395223

239.3

[M+K]+

587.324558

225.4

[M+H-H2O]+

531.358660

227.2

[M+HCOO]-

593.359601

246.6

[M+CH3COO]-

607.375251

235.9

[M+Na-2H]-

569.336066

239.6

[M]+

548.36085142

241.0

[M]-

548.36194858

241.0

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

10084-45-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe