Ns00117830 (C21H28N4O4)

Structural Information

Molecular Formula

SMILES

CC1C(=O)NC(C(=O)N/C(=C/C2=CC=CC=C2)/C(=O)NCC(=O)N1C)CC(C)C

InChI

InChI=1S/C21H28N4O4/c1-13(2)10-16-21(29)24-17(11-15-8-6-5-7-9-15)20(28)22-12-18(26)25(4)14(3)19(27)23-16/h5-9,11,13-14,16H,10,12H2,1-4H3,(H,22,28)(H,23,27)(H,24,29)/b17-11+

InChIKey

YVPZVARRXUXCDO-GZTJUZNOSA-N

Compound name

(6E)-6-benzylidene-1,12-dimethyl-9-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-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]+	401.218336	199.2
[M+Na]+	423.200278	204.6
[M-H]-	399.203784	194.5
[M+NH4]+	418.244883	200.2
[M+K]+	439.174218	197.8
[M+H-H2O]+	383.208320	192.9
[M+HCOO]-	445.209261	204.9
[M+CH3COO]-	459.224911	214.2
[M+Na-2H]-	421.185726	192.0
[M]+	400.21051142	189.1
[M]-	400.21160858	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.218336

199.2

[M+Na]+

423.200278

204.6

[M-H]-

399.203784

194.5

[M+NH4]+

418.244883

200.2

[M+K]+

439.174218

197.8

[M+H-H2O]+

383.208320

192.9

[M+HCOO]-

445.209261

204.9

[M+CH3COO]-

459.224911

214.2

[M+Na-2H]-

421.185726

192.0

[M]+

400.21051142

189.1

[M]-

400.21160858

189.1

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

Ns00117830

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe