21093-51-6 (C32H44N4O4)

Structural Information

Molecular Formula

SMILES

C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)C2=CC=CC=C2C1=O)CCCN3C(=O)C4=CC=CC=C4C3=O

InChI

InChI=1S/C32H44N4O4/c1-35(2,23-13-19-33-29(37)25-15-7-8-16-26(25)30(33)38)21-11-5-6-12-22-36(3,4)24-14-20-34-31(39)27-17-9-10-18-28(27)32(34)40/h7-10,15-18H,5-6,11-14,19-24H2,1-4H3/q+2

InChIKey

WDAXQFXYXWPELC-UHFFFAOYSA-N

Compound name

3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium

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]+	549.343516	242.1
[M+Na]+	571.325458	244.7
[M-H]-	547.328964	249.5
[M+NH4]+	566.370063	250.0
[M+K]+	587.299398	228.3
[M+H-H2O]+	531.333500	237.5
[M+HCOO]-	593.334441	256.9
[M+CH3COO]-	607.350091	248.9
[M+Na-2H]-	569.310906	246.3
[M]+	548.33569142	246.4
[M]-	548.33678858	246.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.343516

242.1

[M+Na]+

571.325458

244.7

[M-H]-

547.328964

249.5

[M+NH4]+

566.370063

250.0

[M+K]+

587.299398

228.3

[M+H-H2O]+

531.333500

237.5

[M+HCOO]-

593.334441

256.9

[M+CH3COO]-

607.350091

248.9

[M+Na-2H]-

569.310906

246.3

[M]+

548.33569142

246.4

[M]-

548.33678858

246.4

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

21093-51-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe