22291-04-9 (C22H24N4O4)

Structural Information

Molecular Formula

SMILES

CN(C)CCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C(=O)N(C4=O)CCN(C)C)C1=O

InChI

InChI=1S/C22H24N4O4/c1-23(2)9-11-25-19(27)13-5-7-15-18-16(8-6-14(17(13)18)20(25)28)22(30)26(21(15)29)12-10-24(3)4/h5-8H,9-12H2,1-4H3

InChIKey

HPJFXFRNEJHDFR-UHFFFAOYSA-N

Compound name

6,13-bis[2-(dimethylamino)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

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]+	409.18703	198.9
[M+Na]+	431.16897	205.8
[M-H]-	407.17247	202.9
[M+NH4]+	426.21357	211.1
[M+K]+	447.14291	202.9
[M+H-H2O]+	391.17701	188.5
[M+HCOO]-	453.17795	213.5
[M+CH3COO]-	467.19360	244.3
[M+Na-2H]-	429.15442	200.7
[M]+	408.17920	205.0
[M]-	408.18030	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.18703

198.9

[M+Na]+

431.16897

205.8

[M-H]-

407.17247

202.9

[M+NH4]+

426.21357

211.1

[M+K]+

447.14291

202.9

[M+H-H2O]+

391.17701

188.5

[M+HCOO]-

453.17795

213.5

[M+CH3COO]-

467.19360

244.3

[M+Na-2H]-

429.15442

200.7

[M]+

408.17920

205.0

[M]-

408.18030

205.0

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

22291-04-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe